CID 1949879

577982-31-1

Structural Information

Molecular Formula
C22H18N6S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=NC4=CC=CC=C4N3)C5=CC=NC=C5
InChI
InChI=1S/C22H18N6S/c1-15-6-8-17(9-7-15)28-21(16-10-12-23-13-11-16)26-27-22(28)29-14-20-24-18-4-2-3-5-19(18)25-20/h2-13H,14H2,1H3,(H,24,25)
InChIKey
WXDPLPVXMJZZRR-UHFFFAOYSA-N
Compound name
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

398.13138 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13866 190.8
[M+Na]+ 421.12060 209.1
[M+NH4]+ 416.16520 198.2
[M+K]+ 437.09454 201.5
[M-H]- 397.12410 197.0
[M+Na-2H]- 419.10605 202.0
[M]+ 398.13083 195.9
[M]- 398.13193 195.9
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.