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

50
Patents

313.0885 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.095776 171.0
[M+Na]+ 336.077718 182.1
[M-H]- 312.081224 177.0
[M+NH4]+ 331.122323 183.7
[M+K]+ 352.051658 175.4
[M+H-H2O]+ 296.085760 162.2
[M+HCOO]- 358.086701 187.3
[M+CH3COO]- 372.102351 182.4
[M+Na-2H]- 334.063166 171.4
[M]+ 313.08795142 174.7
[M]- 313.08904858 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