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]+ 358.121996 182.5
[M+Na]+ 380.103938 192.3
[M-H]- 356.107444 188.1
[M+NH4]+ 375.148543 193.2
[M+K]+ 396.077878 185.9
[M+H-H2O]+ 340.111980 173.0
[M+HCOO]- 402.112921 198.2
[M+CH3COO]- 416.128571 192.8
[M+Na-2H]- 378.089386 182.1
[M]+ 357.11417142 188.2
[M]- 357.11526858 188.2
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.