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 192.6
[M+Na]+ 421.12060 205.1
[M-H]- 397.12410 199.5
[M+NH4]+ 416.16520 200.4
[M+K]+ 437.09454 195.2
[M+H-H2O]+ 381.12864 182.0
[M+HCOO]- 443.12958 205.8
[M+CH3COO]- 457.14523 201.9
[M+Na-2H]- 419.10605 192.4
[M]+ 398.13083 196.4
[M]- 398.13193 196.4
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.