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

47
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 163.0
[M+Na]+ 306.06716 174.1
[M-H]- 282.07066 168.8
[M+NH4]+ 301.11176 176.8
[M+K]+ 322.04110 167.0
[M+H-H2O]+ 266.07520 154.3
[M+HCOO]- 328.07614 179.5
[M+CH3COO]- 342.09179 174.8
[M+Na-2H]- 304.05261 164.5
[M]+ 283.07739 164.7
[M]- 283.07849 164.7
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