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 155.6
[M+Na]+ 294.03075 165.9
[M-H]- 270.03425 160.8
[M+NH4]+ 289.07535 171.3
[M+K]+ 310.00469 155.3
[M+H-H2O]+ 254.03879 152.7
[M+HCOO]- 316.03973 174.4
[M+CH3COO]- 330.05538 186.9
[M+Na-2H]- 292.01620 162.0
[M]+ 271.04098 155.5
[M]- 271.04208 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.