4-{[(8aS)-3-Oxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl]methyl}benzoic acid

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Systematic / IUPAC Name: 4-[[(8aS)-3-Oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzoic acid

ID: Reference12633

Other Names: NAT50-555909

Formula: C14H17N3O3

Spectral Data

4-{[(8aS)-3-Oxohexahydroimidazo[1,5-a]pyrazin-7(1H)-yl]methyl}benzoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 1342
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 7/6/2023 11:09:34 AM
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Identificators

InChI InChI=1S/C14H17N3O3/c18-13(19)11-3-1-10(2-4-11)8-16-5-6-17-12(9-16)7-15-14(17)20/h1-4,12H,5-9H2,(H,15,20)(H,18,19)/t12-/m0/s1
InChI Key PQIOPECILGKYGM-LBPRGKRZSA-N
Canonical SMILES C1CN2C(CNC2=O)CN1CC3=CC=C(C=C3)C(=O)O
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Other Names NAT50-555909

In Other Databases

ChemSpider 29856236
PubChem 75368543