CID 95825

6339-55-5

Structural Information

Molecular Formula
C4H6N4O4S
SMILES
CN1C=NC(=C1S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C4H6N4O4S/c1-7-2-6-3(8(9)10)4(7)13(5,11)12/h2H,1H3,(H2,5,11,12)
InChIKey
MWZUIMSIQYBGBM-UHFFFAOYSA-N
Compound name
3-methyl-5-nitroimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

206.01097 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01825 136.6
[M+Na]+ 229.00019 146.0
[M-H]- 205.00369 138.6
[M+NH4]+ 224.04479 153.9
[M+K]+ 244.97413 140.0
[M+H-H2O]+ 189.00823 134.9
[M+HCOO]- 251.00917 156.2
[M+CH3COO]- 265.02482 175.5
[M+Na-2H]- 226.98564 143.2
[M]+ 206.01042 136.2
[M]- 206.01152 136.2
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.