CID 6859348

478257-13-5

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
COC1=CC=CC=C1/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C17H16N4O2S/c1-22-14-9-5-3-7-12(14)11-18-21-16(19-20-17(21)24)13-8-4-6-10-15(13)23-2/h3-11H,1-2H3,(H,20,24)/b18-11+
InChIKey
ORPBCDQCPVIZHD-WOJGMQOQSA-N
Compound name
3-(2-methoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 178.6
[M+Na]+ 363.08862 189.1
[M-H]- 339.09212 185.7
[M+NH4]+ 358.13322 190.5
[M+K]+ 379.06256 182.2
[M+H-H2O]+ 323.09666 168.9
[M+HCOO]- 385.09760 197.1
[M+CH3COO]- 399.11325 189.6
[M+Na-2H]- 361.07407 179.6
[M]+ 340.09885 182.9
[M]- 340.09995 182.9
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.