CID 750833

5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C17H17N3O3S/c1-21-13-7-5-12(6-8-13)20-16(18-19-17(20)24)11-4-9-14(22-2)15(10-11)23-3/h4-10H,1-3H3,(H,19,24)
InChIKey
CHMZOCNKAJPOCJ-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

343.09906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10634 178.8
[M+Na]+ 366.08828 189.9
[M-H]- 342.09178 184.9
[M+NH4]+ 361.13288 190.3
[M+K]+ 382.06222 183.6
[M+H-H2O]+ 326.09632 169.8
[M+HCOO]- 388.09726 194.8
[M+CH3COO]- 402.11291 189.8
[M+Na-2H]- 364.07373 178.1
[M]+ 343.09851 184.6
[M]- 343.09961 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.