CID 107029

4-chloro-2-methylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C8H13ClO2
SMILES
CC1CC(CCC1C(=O)O)Cl
InChI
InChI=1S/C8H13ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKey
AIANUUBCPQNGBO-UHFFFAOYSA-N
Compound name
4-chloro-2-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

176.06041 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06769 135.3
[M+Na]+ 199.04963 142.3
[M-H]- 175.05313 137.3
[M+NH4]+ 194.09423 155.9
[M+K]+ 215.02357 139.3
[M+H-H2O]+ 159.05767 131.6
[M+HCOO]- 221.05861 149.5
[M+CH3COO]- 235.07426 176.9
[M+Na-2H]- 197.03508 137.6
[M]+ 176.05986 132.9
[M]- 176.06096 132.9
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