CID 3058942

5-acetamido-3-biphenylylacetic acid

Structural Information

Molecular Formula

C₁₆H₁₅NO₃

SMILES

CC(=O)NC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C16H15NO3/c1-11(18)17-15-8-12(9-16(19)20)7-14(10-15)13-5-3-2-4-6-13/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20)

InChIKey

HYUJEAPUCMAAOZ-UHFFFAOYSA-N

Compound name

2-(3-acetamido-5-phenylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 269.1052 Da
Monoisotopic Mass: 2.2
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]+	270.112476	161.0
[M+Na]+	292.094418	167.2
[M-H]-	268.097924	166.5
[M+NH4]+	287.139023	176.1
[M+K]+	308.068358	163.6
[M+H-H2O]+	252.102460	153.4
[M+HCOO]-	314.103401	183.3
[M+CH3COO]-	328.119051	198.4
[M+Na-2H]-	290.079866	164.1
[M]+	269.10465142	160.6
[M]-	269.10574858	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe