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]+ 422.15331 202.5
[M+Na]+ 444.13525 213.9
[M-H]- 420.13875 211.1
[M+NH4]+ 439.17985 214.4
[M+K]+ 460.10919 207.0
[M+H-H2O]+ 404.14329 193.4
[M+HCOO]- 466.14423 220.3
[M+CH3COO]- 480.15988 213.0
[M+Na-2H]- 442.12070 200.0
[M]+ 421.14548 212.5
[M]- 421.14658 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.