CID 3753976

4-ethyl-3-((2-methylbenzyl)thio)-5-(2-thienyl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C16H17N3S2
SMILES
CCN1C(=NN=C1SCC2=CC=CC=C2C)C3=CC=CS3
InChI
InChI=1S/C16H17N3S2/c1-3-19-15(14-9-6-10-20-14)17-18-16(19)21-11-13-8-5-4-7-12(13)2/h4-10H,3,11H2,1-2H3
InChIKey
CFDPBXMLDFDEMW-UHFFFAOYSA-N
Compound name
4-ethyl-3-[(2-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0864 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09368 169.2
[M+Na]+ 338.07562 182.3
[M-H]- 314.07912 177.1
[M+NH4]+ 333.12022 185.5
[M+K]+ 354.04956 175.7
[M+H-H2O]+ 298.08366 162.1
[M+HCOO]- 360.08460 183.9
[M+CH3COO]- 374.10025 181.8
[M+Na-2H]- 336.06107 166.5
[M]+ 315.08585 176.1
[M]- 315.08695 176.1
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.