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]+ 374.116896 186.3
[M+Na]+ 396.098838 197.3
[M-H]- 372.102344 192.6
[M+NH4]+ 391.143443 196.7
[M+K]+ 412.072778 191.6
[M+H-H2O]+ 356.106880 177.1
[M+HCOO]- 418.107821 202.0
[M+CH3COO]- 432.123471 213.7
[M+Na-2H]- 394.084286 184.6
[M]+ 373.10907142 194.1
[M]- 373.11016858 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

literature stripe

Patent stripe

patents stripe