CID 3856950

539808-42-9

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CCCC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C18H19N3OS/c1-2-6-14-9-11-16(12-10-14)22-13-17-19-20-18(23)21(17)15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3,(H,20,23)
InChIKey
MMBHZDYLMFRAMN-UHFFFAOYSA-N
Compound name
4-phenyl-3-[(4-propylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.132156 175.7
[M+Na]+ 348.114098 185.3
[M-H]- 324.117604 180.9
[M+NH4]+ 343.158703 187.8
[M+K]+ 364.088038 177.6
[M+H-H2O]+ 308.122140 166.4
[M+HCOO]- 370.123081 191.2
[M+CH3COO]- 384.138731 186.1
[M+Na-2H]- 346.099546 175.7
[M]+ 325.12433142 178.3
[M]- 325.12542858 178.3
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.