CID 364601

Nsc631129

Structural Information

Molecular Formula
C11H9N5O2S
SMILES
CN1C=NC(=C1SC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C11H9N5O2S/c1-15-6-12-9(16(17)18)10(15)19-11-13-7-4-2-3-5-8(7)14-11/h2-6H,1H3,(H,13,14)
InChIKey
FSUBLVKGNQIAEM-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

275.0477 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05498 156.5
[M+Na]+ 298.03692 167.5
[M-H]- 274.04042 160.2
[M+NH4]+ 293.08152 171.5
[M+K]+ 314.01086 158.5
[M+H-H2O]+ 258.04496 153.4
[M+HCOO]- 320.04590 174.3
[M+CH3COO]- 334.06155 187.7
[M+Na-2H]- 296.02237 161.6
[M]+ 275.04715 158.2
[M]- 275.04825 158.2
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

No patent data available for this compound.