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]+ 385.13288 190.5
[M+Na]+ 407.11482 200.5
[M-H]- 383.11832 197.6
[M+NH4]+ 402.15942 200.7
[M+K]+ 423.08876 193.9
[M+H-H2O]+ 367.12286 180.5
[M+HCOO]- 429.12380 208.5
[M+CH3COO]- 443.13945 219.2
[M+Na-2H]- 405.10027 190.1
[M]+ 384.12505 197.2
[M]- 384.12615 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.