CID 854613

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

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C16H15N3O2S/c1-20-12-9-7-11(8-10-12)19-15(17-18-16(19)22)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H,18,22)
InChIKey
IHLIHENNNHQHAE-UHFFFAOYSA-N
Compound name
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
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

No literature data available for this compound.

Patent stripe

patents stripe