CID 1887608

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

Structural Information

Molecular Formula
C20H15ClFN3O2S
SMILES
CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=C(C=CC=C4Cl)F)/SC3=N2
InChI
InChI=1S/C20H15ClFN3O2S/c1-2-10-27-13-8-6-12(7-9-13)18-23-20-25(24-18)19(26)17(28-20)11-14-15(21)4-3-5-16(14)22/h3-9,11H,2,10H2,1H3/b17-11+
InChIKey
WSRAEDBMPHNWOJ-GZTJUZNOSA-N
Compound name
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-propoxyphenyl)-[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

415.05576 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.06304 196.4
[M+Na]+ 438.04498 211.0
[M-H]- 414.04848 204.3
[M+NH4]+ 433.08958 209.9
[M+K]+ 454.01892 202.3
[M+H-H2O]+ 398.05302 187.4
[M+HCOO]- 460.05396 209.2
[M+CH3COO]- 474.06961 207.6
[M+Na-2H]- 436.03043 193.3
[M]+ 415.05521 205.8
[M]- 415.05631 205.8
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.