CID 5274911

2-pyridinecarboxamide, 3-mercapto-n-[(3-nitrophenyl)methyl]-

Structural Information

Molecular Formula
C13H11N3O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CNC(=O)C2=C(C=CC=N2)S
InChI
InChI=1S/C13H11N3O3S/c17-13(12-11(20)5-2-6-14-12)15-8-9-3-1-4-10(7-9)16(18)19/h1-7,20H,8H2,(H,15,17)
InChIKey
INSACWHVGLFHDY-UHFFFAOYSA-N
Compound name
N-[(3-nitrophenyl)methyl]-3-sulfanylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.05212 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05940 160.6
[M+Na]+ 312.04134 166.7
[M-H]- 288.04484 166.2
[M+NH4]+ 307.08594 173.7
[M+K]+ 328.01528 158.2
[M+H-H2O]+ 272.04938 156.5
[M+HCOO]- 334.05032 180.1
[M+CH3COO]- 348.06597 195.1
[M+Na-2H]- 310.02679 166.0
[M]+ 289.05157 160.1
[M]- 289.05267 160.1
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.