CID 3863654

5-nitro-1-phenyl-1h-1,3-benzodiazole-2-thiol

Structural Information

Molecular Formula
C13H9N3O2S
SMILES
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])NC2=S
InChI
InChI=1S/C13H9N3O2S/c17-16(18)10-6-7-12-11(8-10)14-13(19)15(12)9-4-2-1-3-5-9/h1-8H,(H,14,19)
InChIKey
AIHFDVZZSAZCQP-UHFFFAOYSA-N
Compound name
6-nitro-3-phenyl-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

271.04153 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.048806 155.6
[M+Na]+ 294.030748 165.9
[M-H]- 270.034254 160.8
[M+NH4]+ 289.075353 171.3
[M+K]+ 310.004688 155.3
[M+H-H2O]+ 254.038790 152.7
[M+HCOO]- 316.039731 174.4
[M+CH3COO]- 330.055381 186.9
[M+Na-2H]- 292.016196 162.0
[M]+ 271.04098142 155.5
[M]- 271.04207858 155.5
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.