CID 2012503

3-(5-((2,6-dichlorobenzyl)thio)-4-ethyl-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C16H14Cl2N4S
SMILES
CCN1C(=NN=C1SCC2=C(C=CC=C2Cl)Cl)C3=CN=CC=C3
InChI
InChI=1S/C16H14Cl2N4S/c1-2-22-15(11-5-4-8-19-9-11)20-21-16(22)23-10-12-13(17)6-3-7-14(12)18/h3-9H,2,10H2,1H3
InChIKey
MOELOLORCAQMQB-UHFFFAOYSA-N
Compound name
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

364.03162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03890 179.4
[M+Na]+ 387.02084 191.5
[M-H]- 363.02434 184.0
[M+NH4]+ 382.06544 190.7
[M+K]+ 402.99478 183.1
[M+H-H2O]+ 347.02888 169.6
[M+HCOO]- 409.02982 185.0
[M+CH3COO]- 423.04547 189.5
[M+Na-2H]- 385.00629 178.4
[M]+ 364.03107 185.7
[M]- 364.03217 185.7
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