CID 3040390

Jdl 172

Structural Information

Molecular Formula
C13H12N4O5S
SMILES
CC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O5S/c1-9(18)16-23(21,22)13-8-14-7-6-12(13)15-10-2-4-11(5-3-10)17(19)20/h2-8H,1H3,(H,14,15)(H,16,18)
InChIKey
UIUMZMZDEATNFE-UHFFFAOYSA-N
Compound name
N-[4-(4-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 166.7
[M+Na]+ 359.04205 177.3
[M+NH4]+ 354.08665 171.6
[M+K]+ 375.01599 174.6
[M-H]- 335.04555 169.9
[M+Na-2H]- 357.02750 173.6
[M]+ 336.05228 169.1
[M]- 336.05338 169.1
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.