CID 1890121

4-[(e)-(6-oxo-2-(4-propoxyphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]phenyl acetate

Structural Information

Molecular Formula
C22H19N3O4S
SMILES
CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)OC(=O)C)/SC3=N2
InChI
InChI=1S/C22H19N3O4S/c1-3-12-28-17-10-6-16(7-11-17)20-23-22-25(24-20)21(27)19(30-22)13-15-4-8-18(9-5-15)29-14(2)26/h4-11,13H,3,12H2,1-2H3/b19-13+
InChIKey
LGWHNROWYQYCNQ-CPNJWEJPSA-N
Compound name
[4-[(E)-[6-oxo-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.10962 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11690 201.1
[M+Na]+ 444.09884 212.5
[M-H]- 420.10234 210.1
[M+NH4]+ 439.14344 212.7
[M+K]+ 460.07278 206.5
[M+H-H2O]+ 404.10688 192.5
[M+HCOO]- 466.10782 218.5
[M+CH3COO]- 480.12347 211.7
[M+Na-2H]- 442.08429 198.4
[M]+ 421.10907 210.8
[M]- 421.11017 210.8
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.