CID 3276344

N-(4,6-dimethyl-2-pyrimidinyl)-4-nitrobenzenesulfonamide

Structural Information

Molecular Formula
C12H12N4O4S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C12H12N4O4S/c1-8-7-9(2)14-12(13-8)15-21(19,20)11-5-3-10(4-6-11)16(17)18/h3-7H,1-2H3,(H,13,14,15)
InChIKey
YIIHPIGMCBQDRD-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

308.05792 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06520 164.3
[M+Na]+ 331.04714 172.2
[M-H]- 307.05064 169.4
[M+NH4]+ 326.09174 175.6
[M+K]+ 347.02108 163.6
[M+H-H2O]+ 291.05518 160.1
[M+HCOO]- 353.05612 182.6
[M+CH3COO]- 367.07177 197.5
[M+Na-2H]- 329.03259 172.4
[M]+ 308.05737 164.9
[M]- 308.05847 164.9
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

patents stripe