CID 676205

5-(3,4-dimethoxyphenyl)-4-phenyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
COC1=C(C=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3)OC
InChI
InChI=1S/C16H15N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,22)
InChIKey
VWQIHWAMQDBWDM-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

313.0885 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 171.0
[M+Na]+ 336.07772 182.1
[M-H]- 312.08122 177.0
[M+NH4]+ 331.12232 183.7
[M+K]+ 352.05166 175.4
[M+H-H2O]+ 296.08576 162.2
[M+HCOO]- 358.08670 187.3
[M+CH3COO]- 372.10235 182.4
[M+Na-2H]- 334.06317 171.4
[M]+ 313.08795 174.7
[M]- 313.08905 174.7
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

patents stripe