CID 70334041

4-methylcyclopentane-1,2-dicarboxylic acid

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

53
Patents

172.07356 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.7
[M+Na]+ 195.062778 142.2
[M-H]- 171.066284 136.6
[M+NH4]+ 190.107383 156.4
[M+K]+ 211.036718 141.1
[M+H-H2O]+ 155.070820 131.5
[M+HCOO]- 217.071761 154.5
[M+CH3COO]- 231.087411 174.5
[M+Na-2H]- 193.048226 135.6
[M]+ 172.07301142 133.1
[M]- 172.07410858 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