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

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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 177.3
[M+Na]+ 348.12532 193.5
[M+NH4]+ 343.16992 184.4
[M+K]+ 364.09926 184.9
[M-H]- 324.12882 181.5
[M+Na-2H]- 346.11077 186.2
[M]+ 325.13555 181.4
[M]- 325.13665 181.4
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.

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No patent data available for this compound.