CID 3065422

107952-08-9

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=NNC2=S)COC3=CC=CC=C3OC
InChI
InChI=1S/C18H19N3O3S/c1-3-23-14-10-8-13(9-11-14)21-17(19-20-18(21)25)12-24-16-7-5-4-6-15(16)22-2/h4-11H,3,12H2,1-2H3,(H,20,25)
InChIKey
KAPSLFSVTQLWNY-UHFFFAOYSA-N
Compound name
4-(4-ethoxyphenyl)-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.11472 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 183.9
[M+Na]+ 380.10394 198.3
[M+NH4]+ 375.14854 190.2
[M+K]+ 396.07788 190.8
[M-H]- 356.10744 187.5
[M+Na-2H]- 378.08939 191.6
[M]+ 357.11417 187.4
[M]- 357.11527 187.4
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.