CID 3037172

Sulnidazole

Structural Information

Molecular Formula
C9H14N4O3S
SMILES
CCC1=NC=C(N1CCNC(=S)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H14N4O3S/c1-3-7-11-6-8(13(14)15)12(7)5-4-10-9(17)16-2/h6H,3-5H2,1-2H3,(H,10,17)
InChIKey
BDRFWSJMVOBAHR-UHFFFAOYSA-N
Compound name
O-methyl N-[2-(2-ethyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

228
Patents

258.07867 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08595 155.5
[M+Na]+ 281.06789 162.4
[M-H]- 257.07139 157.1
[M+NH4]+ 276.11249 171.2
[M+K]+ 297.04183 155.9
[M+H-H2O]+ 241.07593 152.5
[M+HCOO]- 303.07687 174.4
[M+CH3COO]- 317.09252 189.3
[M+Na-2H]- 279.05334 158.2
[M]+ 258.07812 157.1
[M]- 258.07922 157.1
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.