CID 1949459

618880-31-2

Structural Information

Molecular Formula
C17H14Cl2N4S
SMILES
C=CCN1C(=NN=C1SCC2=C(C=CC=C2Cl)Cl)C3=CC=CC=N3
InChI
InChI=1S/C17H14Cl2N4S/c1-2-10-23-16(15-8-3-4-9-20-15)21-22-17(23)24-11-12-13(18)6-5-7-14(12)19/h2-9H,1,10-11H2
InChIKey
GLYLSMFREFUGCD-UHFFFAOYSA-N
Compound name
2-[5-[(2,6-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]+ 377.038896 183.6
[M+Na]+ 399.020838 195.5
[M-H]- 375.024344 188.1
[M+NH4]+ 394.065443 194.3
[M+K]+ 414.994778 186.3
[M+H-H2O]+ 359.028880 173.6
[M+HCOO]- 421.029821 189.1
[M+CH3COO]- 435.045471 193.3
[M+Na-2H]- 397.006286 182.0
[M]+ 376.03107142 189.6
[M]- 376.03216858 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.