CID 16458585

4-benzyl-5-((3,4,5-trimethoxybenzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C19H20N4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=N/C2=NNC(=S)N2CC3=CC=CC=C3
InChI
InChI=1S/C19H20N4O3S/c1-24-15-9-14(10-16(25-2)17(15)26-3)11-20-18-21-22-19(27)23(18)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,22,27)/b20-11+
InChIKey
ZKQBBVFVBVATIT-RGVLZGJSSA-N
Compound name
4-benzyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.132876 190.5
[M+Na]+ 407.114818 200.5
[M-H]- 383.118324 197.6
[M+NH4]+ 402.159423 200.7
[M+K]+ 423.088758 193.9
[M+H-H2O]+ 367.122860 180.5
[M+HCOO]- 429.123801 208.5
[M+CH3COO]- 443.139451 219.2
[M+Na-2H]- 405.100266 190.1
[M]+ 384.12505142 197.2
[M]- 384.12614858 197.2
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.