CID 53371

Brn 5075593

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₃

SMILES

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

InChI

InChI=1S/C16H14ClNO3/c1-10(19)18-15-9-13(5-6-14(15)17)12-4-2-3-11(7-12)8-16(20)21/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)

InChIKey

NYOHOXIVIBUYPA-UHFFFAOYSA-N

Compound name

2-[3-(3-acetamido-4-chlorophenyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.06622 Da
Monoisotopic Mass: 2.8
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]+	304.073496	166.8
[M+Na]+	326.055438	174.7
[M-H]-	302.058944	172.5
[M+NH4]+	321.100043	181.7
[M+K]+	342.029378	169.3
[M+H-H2O]+	286.063480	160.3
[M+HCOO]-	348.064421	184.6
[M+CH3COO]-	362.080071	203.3
[M+Na-2H]-	324.040886	168.8
[M]+	303.06567142	169.1
[M]-	303.06676858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.