CID 5923495

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

Structural Information

Molecular Formula
C27H23N3O3S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CC(=CC=C4)OC5=CC=CC=C5)/SC3=N2
InChI
InChI=1S/C27H23N3O3S/c1-2-3-16-32-21-14-12-20(13-15-21)25-28-27-30(29-25)26(31)24(34-27)18-19-8-7-11-23(17-19)33-22-9-5-4-6-10-22/h4-15,17-18H,2-3,16H2,1H3/b24-18-
InChIKey
PINIGHANXXFWFQ-MOHJPFBDSA-N
Compound name
(5Z)-2-(4-butoxyphenyl)-5-[(3-phenoxyphenyl)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

469.14603 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.15331 213.0
[M+Na]+ 492.13525 230.3
[M+NH4]+ 487.17985 220.1
[M+K]+ 508.10919 221.7
[M-H]- 468.13875 220.1
[M+Na-2H]- 490.12070 223.1
[M]+ 469.14548 218.1
[M]- 469.14658 218.1
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.