CID 716384

70452-47-0

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C17H17N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,24)
InChIKey
JUOJRUNKJAFMSP-UHFFFAOYSA-N
Compound name
4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

343.09906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.106336 178.8
[M+Na]+ 366.088278 189.9
[M-H]- 342.091784 184.9
[M+NH4]+ 361.132883 190.3
[M+K]+ 382.062218 183.6
[M+H-H2O]+ 326.096320 169.8
[M+HCOO]- 388.097261 194.8
[M+CH3COO]- 402.112911 189.8
[M+Na-2H]- 364.073726 178.1
[M]+ 343.09851142 184.6
[M]- 343.09960858 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

No literature data available for this compound.

Patent stripe

patents stripe