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 181.8
[M+Na]+ 379.09994 192.1
[M-H]- 355.10344 187.3
[M+NH4]+ 374.14454 193.0
[M+K]+ 395.07388 183.9
[M+H-H2O]+ 339.10798 171.0
[M+HCOO]- 401.10892 198.7
[M+CH3COO]- 415.12457 192.0
[M+Na-2H]- 377.08539 181.6
[M]+ 356.11017 184.2
[M]- 356.11127 184.2
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.