CID 93719

1,2-cyclohexanedicarboxylic acid, 4-methyl-

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1CCC(C(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H14O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKey
YWVFNWVZBAWOOY-UHFFFAOYSA-N
Compound name
4-methylcyclohexane-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

6285
Patents

186.0892 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 139.0
[M+Na]+ 209.07842 144.3
[M-H]- 185.08192 139.5
[M+NH4]+ 204.12302 157.3
[M+K]+ 225.05236 143.1
[M+H-H2O]+ 169.08646 134.2
[M+HCOO]- 231.08740 155.4
[M+CH3COO]- 245.10305 177.9
[M+Na-2H]- 207.06387 139.6
[M]+ 186.08865 134.8
[M]- 186.08975 134.8
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