CID 78602

2-[(4-chlorophenyl)methyl]benzoic acid

Structural Information

Molecular Formula
C14H11ClO2
SMILES
C1=CC=C(C(=C1)CC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C14H11ClO2/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
GSOKCVIYGKIMJK-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

246.04475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.052026 151.2
[M+Na]+ 269.033968 160.1
[M-H]- 245.037474 156.9
[M+NH4]+ 264.078573 168.7
[M+K]+ 285.007908 154.5
[M+H-H2O]+ 229.042010 145.3
[M+HCOO]- 291.042951 169.2
[M+CH3COO]- 305.058601 189.6
[M+Na-2H]- 267.019416 155.8
[M]+ 246.04420142 153.0
[M]- 246.04529858 153.0
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