CID 60455

110579-18-5

Structural Information

Molecular Formula
C13H14N4O5S
SMILES
CC1=NC(=C(N1CC2=CC=CC=C2)S(=O)(=O)CC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O5S/c1-9-15-12(17(19)20)13(23(21,22)8-11(14)18)16(9)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,18)
InChIKey
STEWSPJNLNKNKN-UHFFFAOYSA-N
Compound name
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06848 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07576 173.4
[M+Na]+ 361.05770 180.2
[M-H]- 337.06120 178.1
[M+NH4]+ 356.10230 184.8
[M+K]+ 377.03164 172.3
[M+H-H2O]+ 321.06574 169.9
[M+HCOO]- 383.06668 190.9
[M+CH3COO]- 397.08233 201.5
[M+Na-2H]- 359.04315 177.3
[M]+ 338.06793 174.1
[M]- 338.06903 174.1
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.