CID 933030

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

Structural Information

Molecular Formula
C15H14ClN5S
SMILES
CCN1C(=NN=C1SCC2=CC=CC=C2Cl)C3=NC=CN=C3
InChI
InChI=1S/C15H14ClN5S/c1-2-21-14(13-9-17-7-8-18-13)19-20-15(21)22-10-11-5-3-4-6-12(11)16/h3-9H,2,10H2,1H3
InChIKey
DOLCJKLWAAYHTD-UHFFFAOYSA-N
Compound name
2-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.06586 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07314 173.2
[M+Na]+ 354.05508 185.0
[M-H]- 330.05858 177.1
[M+NH4]+ 349.09968 183.8
[M+K]+ 370.02902 177.1
[M+H-H2O]+ 314.06312 162.6
[M+HCOO]- 376.06406 183.1
[M+CH3COO]- 390.07971 183.6
[M+Na-2H]- 352.04053 174.1
[M]+ 331.06531 178.3
[M]- 331.06641 178.3
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.