CID 53560

Brn 5097991

Structural Information

Molecular Formula
C15H13ClN2O3
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=C(N=CC=C2)Cl
InChI
InChI=1S/C15H13ClN2O3/c16-13-11(7-4-8-17-13)14(19)18-12(15(20)21)9-10-5-2-1-3-6-10/h1-8,12H,9H2,(H,18,19)(H,20,21)
InChIKey
XYXVAIJEBDFXQB-UHFFFAOYSA-N
Compound name
2-[(2-chloropyridine-3-carbonyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

304.06146 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06874 165.9
[M+Na]+ 327.05068 171.9
[M-H]- 303.05418 169.7
[M+NH4]+ 322.09528 178.6
[M+K]+ 343.02462 167.1
[M+H-H2O]+ 287.05872 158.2
[M+HCOO]- 349.05966 181.7
[M+CH3COO]- 363.07531 201.5
[M+Na-2H]- 325.03613 168.9
[M]+ 304.06091 166.9
[M]- 304.06201 166.9
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

No patent data available for this compound.