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

169
Patents

186.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 140.7
[M+Na]+ 209.07842 148.8
[M+NH4]+ 204.12302 148.4
[M+K]+ 225.05236 144.0
[M-H]- 185.08192 139.5
[M+Na-2H]- 207.06387 144.1
[M]+ 186.08865 141.2
[M]- 186.08975 141.2
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