CID 5759129

324071-86-5

Structural Information

Molecular Formula
C25H22N2O5S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C)C(=O)/C(=C\C4=CC5=C(C=C4)OCO5)/S2)C
InChI
InChI=1S/C25H22N2O5S/c1-4-30-24(29)21-15(3)26-25-27(22(21)17-8-5-14(2)6-9-17)23(28)20(33-25)12-16-7-10-18-19(11-16)32-13-31-18/h5-12,22H,4,13H2,1-3H3/b20-12+
InChIKey
WBLHYEJBDQXYTL-UDWIEESQSA-N
Compound name
ethyl (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.12494 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13222 209.0
[M+Na]+ 485.11416 224.3
[M+NH4]+ 480.15876 215.5
[M+K]+ 501.08810 219.1
[M-H]- 461.11766 216.2
[M+Na-2H]- 483.09961 213.0
[M]+ 462.12439 213.8
[M]- 462.12549 213.8
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.