CID 5275476

3-[1-(4-methylphenoxy)ethyl]-4-phenyl-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CC1=CC=C(C=C1)OC(C)C2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C17H17N3OS/c1-12-8-10-15(11-9-12)21-13(2)16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,19,22)
InChIKey
VGOKDYXOWYUSPU-UHFFFAOYSA-N
Compound name
3-[1-(4-methylphenoxy)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.10922 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11650 171.6
[M+Na]+ 334.09844 181.2
[M-H]- 310.10194 177.1
[M+NH4]+ 329.14304 184.1
[M+K]+ 350.07238 174.3
[M+H-H2O]+ 294.10648 162.6
[M+HCOO]- 356.10742 186.3
[M+CH3COO]- 370.12307 182.3
[M+Na-2H]- 332.08389 171.1
[M]+ 311.10867 173.3
[M]- 311.10977 173.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.