CID 70334041

1597634-43-9

Structural Information

Molecular Formula
C8H12O4
SMILES
CC1CC(C(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c1-4-2-5(7(9)10)6(3-4)8(11)12/h4-6H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
KPNLIOQRPMSQNQ-UHFFFAOYSA-N
Compound name
4-methylcyclopentane-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

172.07356 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.7
[M+Na]+ 195.06278 142.2
[M-H]- 171.06628 136.6
[M+NH4]+ 190.10738 156.4
[M+K]+ 211.03672 141.1
[M+H-H2O]+ 155.07082 131.5
[M+HCOO]- 217.07176 154.5
[M+CH3COO]- 231.08741 174.5
[M+Na-2H]- 193.04823 135.6
[M]+ 172.07301 133.1
[M]- 172.07411 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe