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 171.6
[M+Na]+ 340.07110 176.9
[M-H]- 316.07460 176.5
[M+NH4]+ 335.11570 185.2
[M+K]+ 356.04504 171.7
[M+H-H2O]+ 300.07914 164.6
[M+HCOO]- 362.08008 188.1
[M+CH3COO]- 376.09573 204.8
[M+Na-2H]- 338.05655 173.3
[M]+ 317.08133 172.9
[M]- 317.08243 172.9
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

patents stripe