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

0
Patents

317.08188 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08916 172.5
[M+Na]+ 340.07110 184.8
[M+NH4]+ 335.11570 179.4
[M+K]+ 356.04504 178.2
[M-H]- 316.07460 175.6
[M+Na-2H]- 338.05655 179.7
[M]+ 317.08133 175.2
[M]- 317.08243 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.