3-Methyladipic acid
209
Reference
3-Methyladipic acid Structure
Systematic / IUPAC Name: 3-Methylhexanedioic acid
ID: Reference209
Other Names:
Hexanedioic acid, 3-methyl-;
β-Methyladipic acid
Formula: C7H12O4
Class: Endogenous Metabolites
Spectral Data
3-Methyladipic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite; Q Exactive Orbitrap |
| No. of Spectral Trees | 2 |
| No. of Spectra | 188 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 11/20/2014 10:20:25 AM |
Identificators
| InChI | InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) |
| InChI Key | SYEOWUNSTUDKGM-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC(=O)O)CC(=O)O |
| CAS | 3058013 |
| Splash | |
| Other Names |
Hexanedioic acid, 3-methyl-; β-Methyladipic acid |