CID 2001479

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

Structural Information

Molecular Formula
C17H14Cl2N4S
SMILES
C=CCN1C(=NN=C1SCC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC=N3
InChI
InChI=1S/C17H14Cl2N4S/c1-2-9-23-16(15-5-3-4-8-20-15)21-22-17(23)24-11-12-6-7-13(18)14(19)10-12/h2-8,10H,1,9,11H2
InChIKey
XJZXXOZTGZYSFB-UHFFFAOYSA-N
Compound name
2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.03162 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03890 183.6
[M+Na]+ 399.02084 195.5
[M-H]- 375.02434 188.1
[M+NH4]+ 394.06544 194.3
[M+K]+ 414.99478 186.3
[M+H-H2O]+ 359.02888 173.6
[M+HCOO]- 421.02982 189.1
[M+CH3COO]- 435.04547 193.3
[M+Na-2H]- 397.00629 182.0
[M]+ 376.03107 189.6
[M]- 376.03217 189.6
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.