CID 6610911

108500-10-3

Structural Information

Molecular Formula
C14H11N3O2S
SMILES
C1=CC=C(C(=C1)CSC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O2S/c18-17(19)13-8-4-1-5-10(13)9-20-14-15-11-6-2-3-7-12(11)16-14/h1-8H,9H2,(H,15,16)
InChIKey
IBNINHYNAKWLRZ-UHFFFAOYSA-N
Compound name
2-[(2-nitrophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

285.0572 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06448 159.5
[M+Na]+ 308.04642 168.3
[M-H]- 284.04992 164.2
[M+NH4]+ 303.09102 174.4
[M+K]+ 324.02036 158.1
[M+H-H2O]+ 268.05446 156.1
[M+HCOO]- 330.05540 177.9
[M+CH3COO]- 344.07105 189.6
[M+Na-2H]- 306.03187 166.2
[M]+ 285.05665 160.1
[M]- 285.05775 160.1
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

patents stripe