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)-3-pyridinyl]sulfonyl]acetamide
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]+ 337.060106 168.7
[M+Na]+ 359.042048 173.8
[M-H]- 335.045554 174.3
[M+NH4]+ 354.086653 179.1
[M+K]+ 375.015988 165.8
[M+H-H2O]+ 319.050090 164.3
[M+HCOO]- 381.051031 188.2
[M+CH3COO]- 395.066681 202.8
[M+Na-2H]- 357.027496 176.9
[M]+ 336.05228142 168.0
[M]- 336.05337858 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.