CID 60454

Brn 5589309

Structural Information

Molecular Formula
C6H8N4O5S
SMILES
CN1C=NC(=C1S(=O)(=O)CC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C6H8N4O5S/c1-9-3-8-5(10(12)13)6(9)16(14,15)2-4(7)11/h3H,2H2,1H3,(H2,7,11)
InChIKey
NLMRESUVNWSVNL-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02155 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02883 147.4
[M+Na]+ 271.01077 155.5
[M-H]- 247.01427 149.1
[M+NH4]+ 266.05537 162.6
[M+K]+ 286.98471 149.5
[M+H-H2O]+ 231.01881 145.4
[M+HCOO]- 293.01975 165.7
[M+CH3COO]- 307.03540 183.4
[M+Na-2H]- 268.99622 152.5
[M]+ 248.02100 147.6
[M]- 248.02210 147.6
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.