CID 493271

Chembl517202

Structural Information

Molecular Formula
C15H12N4O4S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H12N4O4S/c1-9-2-3-13-14(4-9)17-15(16-13)24-8-10-5-11(18(20)21)7-12(6-10)19(22)23/h2-7H,8H2,1H3,(H,16,17)
InChIKey
LYIVMVDNNCGLAD-UHFFFAOYSA-N
Compound name
2-[(3,5-dinitrophenyl)methylsulfanyl]-6-methyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.05792 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06520 175.8
[M+Na]+ 367.04714 182.2
[M-H]- 343.05064 180.5
[M+NH4]+ 362.09174 186.6
[M+K]+ 383.02108 168.3
[M+H-H2O]+ 327.05518 176.0
[M+HCOO]- 389.05612 193.5
[M+CH3COO]- 403.07177 197.1
[M+Na-2H]- 365.03259 182.9
[M]+ 344.05737 174.6
[M]- 344.05847 174.6
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.