CID 986196

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

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C18H19N3O4S/c1-22-13-7-5-12(6-8-13)21-17(19-20-18(21)26)11-9-14(23-2)16(25-4)15(10-11)24-3/h5-10H,1-4H3,(H,20,26)
InChIKey
ZAWUKMONRIVNPA-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

373.10962 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11690 186.3
[M+Na]+ 396.09884 197.3
[M-H]- 372.10234 192.6
[M+NH4]+ 391.14344 196.7
[M+K]+ 412.07278 191.6
[M+H-H2O]+ 356.10688 177.1
[M+HCOO]- 418.10782 202.0
[M+CH3COO]- 432.12347 213.7
[M+Na-2H]- 394.08429 184.6
[M]+ 373.10907 194.1
[M]- 373.11017 194.1
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

No patent data available for this compound.