CID 364603

Nsc631131

Structural Information

Molecular Formula
C11H8N6O4S
SMILES
CN1C=NC(=C1SC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H8N6O4S/c1-15-5-12-9(17(20)21)10(15)22-11-13-7-3-2-6(16(18)19)4-8(7)14-11/h2-5H,1H3,(H,13,14)
InChIKey
LZKIRLIUPOKKBU-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.03278 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04006 167.7
[M+Na]+ 343.02200 175.8
[M-H]- 319.02550 171.5
[M+NH4]+ 338.06660 179.0
[M+K]+ 358.99594 163.2
[M+H-H2O]+ 303.03004 168.3
[M+HCOO]- 365.03098 185.2
[M+CH3COO]- 379.04663 191.3
[M+Na-2H]- 341.00745 175.3
[M]+ 320.03223 166.6
[M]- 320.03333 166.6
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.