CID 364602

Nsc631130

Structural Information

Molecular Formula
C12H11N5O2S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SC3=C(N=CN3C)[N+](=O)[O-]
InChI
InChI=1S/C12H11N5O2S/c1-7-3-4-8-9(5-7)15-12(14-8)20-11-10(17(18)19)13-6-16(11)2/h3-6H,1-2H3,(H,14,15)
InChIKey
XHKQXEHCPHPPSO-UHFFFAOYSA-N
Compound name
6-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.06335 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07063 161.8
[M+Na]+ 312.05257 173.1
[M-H]- 288.05607 165.6
[M+NH4]+ 307.09717 176.4
[M+K]+ 328.02651 163.8
[M+H-H2O]+ 272.06061 158.7
[M+HCOO]- 334.06155 179.1
[M+CH3COO]- 348.07720 191.8
[M+Na-2H]- 310.03802 165.6
[M]+ 289.06280 164.2
[M]- 289.06390 164.2
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.