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

3
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

patents stripe