CID 3143066

448199-11-9

Structural Information

Molecular Formula

C₁₆H₁₄ClNO₃

SMILES

C1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C16H14ClNO3/c17-13-9-5-4-8-12(13)16(21)18-14(10-15(19)20)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,21)(H,19,20)

InChIKey

MVVMUFGXEHCLPW-UHFFFAOYSA-N

Compound name

3-[(2-chlorobenzoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 303.06622 Da
Monoisotopic Mass: 2.9
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	167.0
[M+Na]+	326.055438	172.7
[M-H]-	302.058944	172.0
[M+NH4]+	321.100043	181.2
[M+K]+	342.029378	167.8
[M+H-H2O]+	286.063480	160.2
[M+HCOO]-	348.064421	183.8
[M+CH3COO]-	362.080071	201.8
[M+Na-2H]-	324.040886	169.2
[M]+	303.06567142	168.0
[M]-	303.06676858	168.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.