CID 218941

1-(3-chloro-4-cyclohexylphenyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C19H25ClO2
SMILES
C1CCC(CC1)C2=C(C=C(C=C2)C3(CCCCC3)C(=O)O)Cl
InChI
InChI=1S/C19H25ClO2/c20-17-13-15(19(18(21)22)11-5-2-6-12-19)9-10-16(17)14-7-3-1-4-8-14/h9-10,13-14H,1-8,11-12H2,(H,21,22)
InChIKey
IFWUDZLEHZDKDS-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-cyclohexylphenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1543 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16158 177.6
[M+Na]+ 343.14352 180.4
[M-H]- 319.14702 184.0
[M+NH4]+ 338.18812 193.0
[M+K]+ 359.11746 174.6
[M+H-H2O]+ 303.15156 170.2
[M+HCOO]- 365.15250 186.6
[M+CH3COO]- 379.16815 202.2
[M+Na-2H]- 341.12897 176.7
[M]+ 320.15375 170.2
[M]- 320.15485 170.2
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

No patent data available for this compound.