CID 2757417

3'-chloro-biphenyl-4-carboxylic acid

Structural Information

Molecular Formula
C13H9ClO2
SMILES
C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H9ClO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
InChIKey
SJIVTXJWSYIMDG-UHFFFAOYSA-N
Compound name
4-(3-chlorophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

193
Patents

232.02911 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03639 146.5
[M+Na]+ 255.01833 155.8
[M-H]- 231.02183 152.3
[M+NH4]+ 250.06293 164.6
[M+K]+ 270.99227 150.4
[M+H-H2O]+ 215.02637 140.8
[M+HCOO]- 277.02731 164.9
[M+CH3COO]- 291.04296 186.6
[M+Na-2H]- 253.00378 151.6
[M]+ 232.02856 148.0
[M]- 232.02966 148.0
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