CID 100514

Jjc 323

Structural Information

Molecular Formula
C6H6N6O2S
SMILES
CN1C=NC(=C1SC2=NC=NN2)[N+](=O)[O-]
InChI
InChI=1S/C6H6N6O2S/c1-11-3-8-4(12(13)14)5(11)15-6-7-2-9-10-6/h2-3H,1H3,(H,7,9,10)
InChIKey
YUPUITJUYVPDSP-UHFFFAOYSA-N
Compound name
5-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

226.0273 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.03458 142.1
[M+Na]+ 249.01652 153.3
[M-H]- 225.02002 143.7
[M+NH4]+ 244.06112 156.6
[M+K]+ 264.99046 145.8
[M+H-H2O]+ 209.02456 138.4
[M+HCOO]- 271.02550 160.3
[M+CH3COO]- 285.04115 177.3
[M+Na-2H]- 247.00197 147.1
[M]+ 226.02675 142.8
[M]- 226.02785 142.8
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

No patent data available for this compound.