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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.03458	140.9
[M+Na]+	249.01652	153.2
[M+NH4]+	244.06112	146.8
[M+K]+	264.99046	153.5
[M-H]-	225.02002	141.7
[M+Na-2H]-	247.00197	146.5
[M]+	226.02675	142.9
[M]-	226.02785	142.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.