CID 12568260

1-methylcyclohexane-1,4-dicarboxylic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1(CCC(CC1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H14O4/c1-9(8(12)13)4-2-6(3-5-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKey
NVRCFFIBPIEYQT-UHFFFAOYSA-N
Compound name
1-methylcyclohexane-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

186.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.6
[M+Na]+ 209.078418 144.8
[M-H]- 185.081924 140.0
[M+NH4]+ 204.123023 159.6
[M+K]+ 225.052358 144.0
[M+H-H2O]+ 169.086460 135.6
[M+HCOO]- 231.087401 156.0
[M+CH3COO]- 245.103051 176.2
[M+Na-2H]- 207.063866 142.1
[M]+ 186.08865142 135.3
[M]- 186.08974858 135.3
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