CID 5746276

72766-28-0

Structural Information

Molecular Formula
C15H11N7O4S
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NC3=CC4=C(C=C3)NC(=S)N4)[N+](=O)[O-]
InChI
InChI=1S/C15H11N7O4S/c1-6-16-10-5-11(21(23)24)13(14(22(25)26)12(10)17-6)18-7-2-3-8-9(4-7)20-15(27)19-8/h2-5,18H,1H3,(H,16,17)(H2,19,20,27)
InChIKey
TXYWFTVYFDDSSY-UHFFFAOYSA-N
Compound name
5-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]-1,3-dihydrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.05933 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06661 177.9
[M+Na]+ 408.04855 185.4
[M-H]- 384.05205 180.7
[M+NH4]+ 403.09315 186.0
[M+K]+ 424.02249 169.6
[M+H-H2O]+ 368.05659 178.9
[M+HCOO]- 430.05753 193.2
[M+CH3COO]- 444.07318 201.8
[M+Na-2H]- 406.03400 187.6
[M]+ 385.05878 174.7
[M]- 385.05988 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.