CID 6859147

4-((4-ethoxybenzylidene)amino)-5-(4-fluorophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H15FN4OS
SMILES
CCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H15FN4OS/c1-2-23-15-9-3-12(4-10-15)11-19-22-16(20-21-17(22)24)13-5-7-14(18)8-6-13/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKey
XDFSAHIGXBHHBX-YBFXNURJSA-N
Compound name
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.09506 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10234 177.6
[M+Na]+ 365.08428 188.3
[M-H]- 341.08778 183.3
[M+NH4]+ 360.12888 189.4
[M+K]+ 381.05822 180.4
[M+H-H2O]+ 325.09232 167.0
[M+HCOO]- 387.09326 194.8
[M+CH3COO]- 401.10891 188.2
[M+Na-2H]- 363.06973 177.9
[M]+ 342.09451 179.6
[M]- 342.09561 179.6
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

No patent data available for this compound.