CID 6859077

5-(2-methoxyphenyl)-4-((3-methylbenzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CC1=CC(=CC=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C17H16N4OS/c1-12-6-5-7-13(10-12)11-18-21-16(19-20-17(21)23)14-8-3-4-9-15(14)22-2/h3-11H,1-2H3,(H,20,23)/b18-11+
InChIKey
SHFDFFMTAMKRIA-WOJGMQOQSA-N
Compound name
3-(2-methoxyphenyl)-4-[(E)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1045 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 175.5
[M+Na]+ 347.09372 186.3
[M-H]- 323.09722 182.7
[M+NH4]+ 342.13832 188.2
[M+K]+ 363.06766 178.8
[M+H-H2O]+ 307.10176 166.0
[M+HCOO]- 369.10270 193.9
[M+CH3COO]- 383.11835 186.8
[M+Na-2H]- 345.07917 176.4
[M]+ 324.10395 178.5
[M]- 324.10505 178.5
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.