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]+ 272.04881 153.5
[M+Na]+ 294.03075 169.4
[M+NH4]+ 289.07535 162.1
[M+K]+ 310.00469 164.4
[M-H]- 270.03425 158.4
[M+Na-2H]- 292.01620 161.8
[M]+ 271.04098 157.5
[M]- 271.04208 157.5
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.