CID 3032998

Carnidazole

Structural Information

Molecular Formula
C8H12N4O3S
SMILES
CC1=NC=C(N1CCNC(=S)OC)[N+](=O)[O-]
InChI
InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)
InChIKey
OVEVHVURWWTPFC-UHFFFAOYSA-N
Compound name
O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

509
Patents

244.06302 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.070296 151.0
[M+Na]+ 267.052238 158.3
[M-H]- 243.055744 152.8
[M+NH4]+ 262.096843 167.2
[M+K]+ 283.026178 152.0
[M+H-H2O]+ 227.060280 148.2
[M+HCOO]- 289.061221 170.2
[M+CH3COO]- 303.076871 186.3
[M+Na-2H]- 265.037686 154.2
[M]+ 244.06247142 152.2
[M]- 244.06356858 152.2
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