CID 1852677

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

Structural Information

Molecular Formula
C15H13Cl2N5S
SMILES
CCN1C(=NN=C1SCC2=C(C=C(C=C2)Cl)Cl)C3=NC=CN=C3
InChI
InChI=1S/C15H13Cl2N5S/c1-2-22-14(13-8-18-5-6-19-13)20-21-15(22)23-9-10-3-4-11(16)7-12(10)17/h3-8H,2,9H2,1H3
InChIKey
BTDLHIYCCJPRFY-UHFFFAOYSA-N
Compound name
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.0269 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.034176 178.4
[M+Na]+ 388.016118 190.8
[M-H]- 364.019624 181.8
[M+NH4]+ 383.060723 188.2
[M+K]+ 403.990058 182.4
[M+H-H2O]+ 348.024160 167.9
[M+HCOO]- 410.025101 182.9
[M+CH3COO]- 424.040751 188.1
[M+Na-2H]- 386.001566 177.8
[M]+ 365.02635142 184.6
[M]- 365.02744858 184.6
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.