CID 4343169

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

Structural Information

Molecular Formula
C15H14FN5S
SMILES
CCN1C(=NN=C1SCC2=CC=C(C=C2)F)C3=NC=CN=C3
InChI
InChI=1S/C15H14FN5S/c1-2-21-14(13-9-17-7-8-18-13)19-20-15(21)22-10-11-3-5-12(16)6-4-11/h3-9H,2,10H2,1H3
InChIKey
VKBIPVZXHULJPP-UHFFFAOYSA-N
Compound name
2-[4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0954 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10268 170.0
[M+Na]+ 338.08462 181.5
[M-H]- 314.08812 172.9
[M+NH4]+ 333.12922 180.4
[M+K]+ 354.05856 174.1
[M+H-H2O]+ 298.09266 158.6
[M+HCOO]- 360.09360 183.7
[M+CH3COO]- 374.10925 180.4
[M+Na-2H]- 336.07007 170.9
[M]+ 315.09485 172.6
[M]- 315.09595 172.6
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.