CID 1150596

4-[5-(benzylsulfanyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]pyridine

Structural Information

Molecular Formula
C21H18N4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C21H18N4S/c1-16-7-9-19(10-8-16)25-20(18-11-13-22-14-12-18)23-24-21(25)26-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKey
OPKRNMKWRPFNAK-UHFFFAOYSA-N
Compound name
4-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.1252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13248 184.7
[M+Na]+ 381.11442 194.8
[M-H]- 357.11792 192.8
[M+NH4]+ 376.15902 194.1
[M+K]+ 397.08836 186.2
[M+H-H2O]+ 341.12246 173.3
[M+HCOO]- 403.12340 200.1
[M+CH3COO]- 417.13905 194.6
[M+Na-2H]- 379.09987 185.6
[M]+ 358.12465 187.0
[M]- 358.12575 187.0
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

patents stripe