CID 2797306

Zinc00150170

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CC(C1=CC=CC=C1)N2C(=NNC2=S)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C18H19N3OS/c1-13(15-5-3-2-4-6-15)21-17(19-20-18(21)23)12-9-14-7-10-16(22)11-8-14/h2-8,10-11,13,22H,9,12H2,1H3,(H,20,23)
InChIKey
CFOKTTYFJMWEKH-UHFFFAOYSA-N
Compound name
3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

325.12488 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.132156 175.6
[M+Na]+ 348.114098 184.4
[M-H]- 324.117604 179.6
[M+NH4]+ 343.158703 186.9
[M+K]+ 364.088038 176.4
[M+H-H2O]+ 308.122140 166.8
[M+HCOO]- 370.123081 188.5
[M+CH3COO]- 384.138731 185.3
[M+Na-2H]- 346.099546 174.4
[M]+ 325.12433142 175.9
[M]- 325.12542858 175.9
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.