CID 6375517

606954-99-8

Structural Information

Molecular Formula
C23H23N3O3S
SMILES
CCCCOC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)OCC)S2
InChI
InChI=1S/C23H23N3O3S/c1-3-5-14-29-19-10-6-16(7-11-19)15-20-22(27)26-23(30-20)24-21(25-26)17-8-12-18(13-9-17)28-4-2/h6-13,15H,3-5,14H2,1-2H3/b20-15+
InChIKey
VBHWAUJMQLUGJP-HMMYKYKNSA-N
Compound name
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[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

421.14603 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.153306 202.5
[M+Na]+ 444.135248 213.9
[M-H]- 420.138754 211.1
[M+NH4]+ 439.179853 214.4
[M+K]+ 460.109188 207.0
[M+H-H2O]+ 404.143290 193.4
[M+HCOO]- 466.144231 220.3
[M+CH3COO]- 480.159881 213.0
[M+Na-2H]- 442.120696 200.0
[M]+ 421.14548142 212.5
[M]- 421.14657858 212.5
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.