CID 3865323

3-benzoylamino-3-(4-chloro-phenyl)-propionic acid

Structural Information

Molecular Formula
C16H14ClNO3
SMILES
C1=CC=C(C=C1)C(=O)NC(CC(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H14ClNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,21)(H,19,20)
InChIKey
KRVKSWSTGNFTME-UHFFFAOYSA-N
Compound name
3-benzamido-3-(4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

303.06622 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07350 167.9
[M+Na]+ 326.05544 180.5
[M+NH4]+ 321.10004 175.0
[M+K]+ 342.02938 174.1
[M-H]- 302.05894 171.2
[M+Na-2H]- 324.04089 175.4
[M]+ 303.06567 170.7
[M]- 303.06677 170.7
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