CID 984208

124953-86-2

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2CC3=CC=CC=C3
InChI
InChI=1S/C18H19N3O3S/c1-22-14-9-13(10-15(23-2)16(14)24-3)17-19-20-18(25)21(17)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,25)
InChIKey
PGAKCCHPAVYASO-UHFFFAOYSA-N
Compound name
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

357.11472 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 183.0
[M+Na]+ 380.10394 193.6
[M-H]- 356.10744 189.0
[M+NH4]+ 375.14854 194.0
[M+K]+ 396.07788 187.2
[M+H-H2O]+ 340.11198 173.8
[M+HCOO]- 402.11292 198.7
[M+CH3COO]- 416.12857 193.6
[M+Na-2H]- 378.08939 181.8
[M]+ 357.11417 189.1
[M]- 357.11527 189.1
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.