CID 17802538

1-(chloromethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H13ClO2
SMILES
C1CCC(CC1)(CCl)C(=O)O
InChI
InChI=1S/C8H13ClO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-6H2,(H,10,11)
InChIKey
GVFCZGHLORJTCP-UHFFFAOYSA-N
Compound name
1-(chloromethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

176.06041 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06769 136.1
[M+Na]+ 199.04963 142.1
[M-H]- 175.05313 137.7
[M+NH4]+ 194.09423 158.1
[M+K]+ 215.02357 139.3
[M+H-H2O]+ 159.05767 132.8
[M+HCOO]- 221.05861 150.3
[M+CH3COO]- 235.07426 174.2
[M+Na-2H]- 197.03508 140.9
[M]+ 176.05986 133.3
[M]- 176.06096 133.3
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