CID 764320

91759-68-1

Structural Information

Molecular Formula
C15H13N3OS
SMILES
COC1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)
InChIKey
NUWCQEKKUKYOIE-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

283.07794 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08522 163.4
[M+Na]+ 306.06716 179.1
[M+NH4]+ 301.11176 171.4
[M+K]+ 322.04110 170.9
[M-H]- 282.07066 168.0
[M+Na-2H]- 304.05261 173.0
[M]+ 283.07739 167.5
[M]- 283.07849 167.5
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

patents stripe