CID 1599195

4-{5-[(2,4-dichlorobenzyl)sulfanyl]-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl}pyridine

Structural Information

Molecular Formula
C21H16Cl2N4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=C(C=C3)Cl)Cl)C4=CC=NC=C4
InChI
InChI=1S/C21H16Cl2N4S/c1-14-2-6-18(7-3-14)27-20(15-8-10-24-11-9-15)25-26-21(27)28-13-16-4-5-17(22)12-19(16)23/h2-12H,13H2,1H3
InChIKey
NSJIBLKTBZCGPV-UHFFFAOYSA-N
Compound name
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.04727 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05455 197.0
[M+Na]+ 449.03649 209.1
[M-H]- 425.03999 204.5
[M+NH4]+ 444.08109 205.4
[M+K]+ 465.01043 199.2
[M+H-H2O]+ 409.04453 185.7
[M+HCOO]- 471.04547 202.2
[M+CH3COO]- 485.06112 206.1
[M+Na-2H]- 447.02194 195.1
[M]+ 426.04672 203.1
[M]- 426.04782 203.1
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.