CID 364605

Nsc631133

Structural Information

Molecular Formula
C13H13N5O4S
SMILES
CN1C=NC(=C1SC2=NC3=CC(=C(C=C3N2)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H13N5O4S/c1-17-6-14-11(18(19)20)12(17)23-13-15-7-4-9(21-2)10(22-3)5-8(7)16-13/h4-6H,1-3H3,(H,15,16)
InChIKey
OGFOFSFYCAMQBV-UHFFFAOYSA-N
Compound name
5,6-dimethoxy-2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.06882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07610 172.7
[M+Na]+ 358.05804 183.5
[M-H]- 334.06154 176.7
[M+NH4]+ 353.10264 185.4
[M+K]+ 374.03198 175.1
[M+H-H2O]+ 318.06608 169.5
[M+HCOO]- 380.06702 189.9
[M+CH3COO]- 394.08267 200.0
[M+Na-2H]- 356.04349 176.1
[M]+ 335.06827 178.2
[M]- 335.06937 178.2
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.