CID 522067

2-methyladipic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
CC(CCCC(=O)O)C(=O)O
InChI
InChI=1S/C7H12O4/c1-5(7(10)11)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKey
JZUMVFMLJGSMRF-UHFFFAOYSA-N
Compound name
2-methylhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6036
Patents

160.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 134.2
[M+Na]+ 183.06278 140.0
[M-H]- 159.06628 131.7
[M+NH4]+ 178.10738 153.4
[M+K]+ 199.03672 139.8
[M+H-H2O]+ 143.07082 129.8
[M+HCOO]- 205.07176 153.0
[M+CH3COO]- 219.08741 173.7
[M+Na-2H]- 181.04823 135.9
[M]+ 160.07301 134.5
[M]- 160.07411 134.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe