CID 6880501

4-(benzylideneamino)-5-(3-ethoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3
InChI
InChI=1S/C17H16N4OS/c1-2-22-15-10-6-9-14(11-15)16-19-20-17(23)21(16)18-12-13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,20,23)/b18-12+
InChIKey
JERIXKVCVRQAQD-LDADJPATSA-N
Compound name
4-[(E)-benzylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 174.8
[M+Na]+ 347.09372 184.7
[M-H]- 323.09722 181.5
[M+NH4]+ 342.13832 187.2
[M+K]+ 363.06766 177.3
[M+H-H2O]+ 307.10176 165.0
[M+HCOO]- 369.10270 193.2
[M+CH3COO]- 383.11835 185.7
[M+Na-2H]- 345.07917 176.4
[M]+ 324.10395 177.4
[M]- 324.10505 177.4
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