CID 6886050

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

Structural Information

Molecular Formula
C18H17FN4OS
SMILES
CCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F
InChI
InChI=1S/C18H17FN4OS/c1-2-11-24-14-9-7-13(8-10-14)12-20-23-17(21-22-18(23)25)15-5-3-4-6-16(15)19/h3-10,12H,2,11H2,1H3,(H,22,25)/b20-12+
InChIKey
AAKVBSBUAPZSCC-UDWIEESQSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.11072 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11800 182.9
[M+Na]+ 379.09994 196.4
[M+NH4]+ 374.14454 189.0
[M+K]+ 395.07388 188.0
[M-H]- 355.10344 186.3
[M+Na-2H]- 377.08539 190.8
[M]+ 356.11017 186.1
[M]- 356.11127 186.1
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.