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: 249
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]+	277.062606	158.9
[M+Na]+	299.044548	167.2
[M-H]-	275.048054	164.4
[M+NH4]+	294.089153	175.1
[M+K]+	315.018488	162.0
[M+H-H2O]+	259.052590	152.5
[M+HCOO]-	321.053531	176.8
[M+CH3COO]-	335.069181	194.6
[M+Na-2H]-	297.029996	162.9
[M]+	276.05478142	162.5
[M]-	276.05587858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe