CID 938169

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

Structural Information

Molecular Formula
C17H19N5S
SMILES
CCN1C(=NN=C1SCC2=C(C=CC(=C2)C)C)C3=NC=CN=C3
InChI
InChI=1S/C17H19N5S/c1-4-22-16(15-10-18-7-8-19-15)20-21-17(22)23-11-14-9-12(2)5-6-13(14)3/h5-10H,4,11H2,1-3H3
InChIKey
ANIIEOPWROBPMM-UHFFFAOYSA-N
Compound name
2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1361 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14338 177.2
[M+Na]+ 348.12532 188.7
[M-H]- 324.12882 181.6
[M+NH4]+ 343.16992 187.6
[M+K]+ 364.09926 181.3
[M+H-H2O]+ 308.13336 166.8
[M+HCOO]- 370.13430 191.3
[M+CH3COO]- 384.14995 187.7
[M+Na-2H]- 346.11077 176.9
[M]+ 325.13555 181.8
[M]- 325.13665 181.8
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.