CID 55664

Benzimidazole, 2-(((4,5-diphenyl-4h-1,2,4-triazol-3-yl)thio)methyl)-, hydrochloride

Structural Information

Molecular Formula
C22H17N5S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C22H17N5S/c1-3-9-16(10-4-1)21-25-26-22(27(21)17-11-5-2-6-12-17)28-15-20-23-18-13-7-8-14-19(18)24-20/h1-14H,15H2,(H,23,24)
InChIKey
LLDHFGNRQBOROK-UHFFFAOYSA-N
Compound name
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.12045 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12773 187.6
[M+Na]+ 406.10967 199.4
[M-H]- 382.11317 195.4
[M+NH4]+ 401.15427 197.1
[M+K]+ 422.08361 189.9
[M+H-H2O]+ 366.11771 177.4
[M+HCOO]- 428.11865 202.3
[M+CH3COO]- 442.13430 197.4
[M+Na-2H]- 404.09512 188.4
[M]+ 383.11990 190.6
[M]- 383.12100 190.6
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.