CID 91676

Benzofenac

Structural Information

Molecular Formula

C₁₅H₁₃ClO₃

SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)CC(=O)O)Cl

InChI

InChI=1S/C15H13ClO3/c16-13-8-12(9-15(17)18)6-7-14(13)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)

InChIKey

DFHBBMJTBBLQSA-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-phenylmethoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 188
Patents: 276.05533 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.06261	158.9
[M+Na]+	299.04455	167.2
[M-H]-	275.04805	164.4
[M+NH4]+	294.08915	175.1
[M+K]+	315.01849	162.0
[M+H-H2O]+	259.05259	152.5
[M+HCOO]-	321.05353	176.8
[M+CH3COO]-	335.06918	194.6
[M+Na-2H]-	297.03000	162.9
[M]+	276.05478	162.5
[M]-	276.05588	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe