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
3
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

literature stripe

Patent stripe

patents stripe