CID 2735792

4-(4-chlorophenyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C13H15ClO2
SMILES
C1CC(CCC1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)
InChIKey
NXXDIEYTMQYWJU-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

367
Patents

238.07605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08333 151.4
[M+Na]+ 261.06527 157.5
[M-H]- 237.06877 156.1
[M+NH4]+ 256.10987 169.0
[M+K]+ 277.03921 152.8
[M+H-H2O]+ 221.07331 145.7
[M+HCOO]- 283.07425 165.4
[M+CH3COO]- 297.08990 187.6
[M+Na-2H]- 259.05072 153.5
[M]+ 238.07550 148.5
[M]- 238.07660 148.5
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