CID 41410

Ccris 8843

Structural Information

Molecular Formula

C₁₇H₁₆ClNO₃

SMILES

C1=CC=C(C=C1)CC(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C17H16ClNO3/c18-14-8-6-13(7-9-14)10-15(17(21)22)19-16(20)11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)

InChIKey

INWFAPOVRXATBG-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 2
Patents: 317.08188 Da
Monoisotopic Mass: 2.1
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]+	318.089156	171.6
[M+Na]+	340.071098	176.9
[M-H]-	316.074604	176.5
[M+NH4]+	335.115703	185.2
[M+K]+	356.045038	171.7
[M+H-H2O]+	300.079140	164.6
[M+HCOO]-	362.080081	188.1
[M+CH3COO]-	376.095731	204.8
[M+Na-2H]-	338.056546	173.3
[M]+	317.08133142	172.9
[M]-	317.08242858	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe