CID 2826193

2-[(4-chlorophenyl)formamido]-3-phenylpropanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

303.06622 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07350 167.0
[M+Na]+ 326.05544 172.7
[M-H]- 302.05894 172.0
[M+NH4]+ 321.10004 181.2
[M+K]+ 342.02938 167.8
[M+H-H2O]+ 286.06348 160.2
[M+HCOO]- 348.06442 183.8
[M+CH3COO]- 362.08007 201.8
[M+Na-2H]- 324.04089 169.2
[M]+ 303.06567 168.0
[M]- 303.06677 168.0
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