CID 100873

1-(4-chlorophenyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C13H15ClO2
SMILES
C1CCC(CC1)(C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
InChIKey
UPNXUJXIIZGXLQ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

324
Patents

238.07605 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08333 151.8
[M+Na]+ 261.06527 158.0
[M-H]- 237.06877 156.5
[M+NH4]+ 256.10987 171.1
[M+K]+ 277.03921 153.4
[M+H-H2O]+ 221.07331 146.5
[M+HCOO]- 283.07425 165.9
[M+CH3COO]- 297.08990 186.0
[M+Na-2H]- 259.05072 155.6
[M]+ 238.07550 148.8
[M]- 238.07660 148.8
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