CID 16429310

(5e)-2-(4-butoxyphenyl)-5-(4-fluorobenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C21H18FN3O2S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)F)/SC3=N2
InChI
InChI=1S/C21H18FN3O2S/c1-2-3-12-27-17-10-6-15(7-11-17)19-23-21-25(24-19)20(26)18(28-21)13-14-4-8-16(22)9-5-14/h4-11,13H,2-3,12H2,1H3/b18-13+
InChIKey
RXSCPFUTJHRPFP-QGOAFFKASA-N
Compound name
(5E)-2-(4-butoxyphenyl)-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.11038 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11766 193.2
[M+Na]+ 418.09960 206.0
[M-H]- 394.10310 200.8
[M+NH4]+ 413.14420 206.3
[M+K]+ 434.07354 198.2
[M+H-H2O]+ 378.10764 183.7
[M+HCOO]- 440.10858 210.5
[M+CH3COO]- 454.12423 204.2
[M+Na-2H]- 416.08505 190.9
[M]+ 395.10983 200.4
[M]- 395.11093 200.4
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

No patent data available for this compound.