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

232
Patents

258.07867 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.085946 155.5
[M+Na]+ 281.067888 162.4
[M-H]- 257.071394 157.1
[M+NH4]+ 276.112493 171.2
[M+K]+ 297.041828 155.9
[M+H-H2O]+ 241.075930 152.5
[M+HCOO]- 303.076871 174.4
[M+CH3COO]- 317.092521 189.3
[M+Na-2H]- 279.053336 158.2
[M]+ 258.07812142 157.1
[M]- 258.07921858 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.