CID 1420590

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

Structural Information

Molecular Formula
C20H15ClN4S
SMILES
C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C20H15ClN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKey
QAFGNVGHGIZRSA-UHFFFAOYSA-N
Compound name
4-[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0706 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07788 186.3
[M+Na]+ 401.05982 197.3
[M-H]- 377.06332 194.3
[M+NH4]+ 396.10442 195.8
[M+K]+ 417.03376 188.0
[M+H-H2O]+ 361.06786 175.0
[M+HCOO]- 423.06880 197.3
[M+CH3COO]- 437.08445 196.2
[M+Na-2H]- 399.04527 187.3
[M]+ 378.07005 190.3
[M]- 378.07115 190.3
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.