CID 1993674

578735-97-4

Structural Information

Molecular Formula
C23H20N6OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=NC4=CC=CC=C4N3)C5=CN=CC=C5
InChI
InChI=1S/C23H20N6OS/c1-2-30-18-11-9-17(10-12-18)29-22(16-6-5-13-24-14-16)27-28-23(29)31-15-21-25-19-7-3-4-8-20(19)26-21/h3-14H,2,15H2,1H3,(H,25,26)
InChIKey
RJBJMZOIVADTJU-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.14194 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14922 199.0
[M+Na]+ 451.13116 210.6
[M-H]- 427.13466 205.7
[M+NH4]+ 446.17576 205.4
[M+K]+ 467.10510 201.2
[M+H-H2O]+ 411.13920 188.1
[M+HCOO]- 473.14014 212.0
[M+CH3COO]- 487.15579 207.6
[M+Na-2H]- 449.11661 198.6
[M]+ 428.14139 204.2
[M]- 428.14249 204.2
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.