CID 3040388

Jdl 162

Structural Information

Molecular Formula
C13H12N4O5S
SMILES
CC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O5S/c1-9(18)16-23(21,22)13-8-14-6-5-12(13)15-10-3-2-4-11(7-10)17(19)20/h2-8H,1H3,(H,14,15)(H,16,18)
InChIKey
FAIKUCCWKIVFBZ-UHFFFAOYSA-N
Compound name
N-[4-(3-nitroanilino)pyridin-3-yl]sulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.05283 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06011 168.7
[M+Na]+ 359.04205 173.8
[M-H]- 335.04555 174.3
[M+NH4]+ 354.08665 179.1
[M+K]+ 375.01599 165.8
[M+H-H2O]+ 319.05009 164.3
[M+HCOO]- 381.05103 188.2
[M+CH3COO]- 395.06668 202.8
[M+Na-2H]- 357.02750 176.9
[M]+ 336.05228 168.0
[M]- 336.05338 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.