CID 5334088

292871-35-3

Structural Information

Molecular Formula
C23H20N2O3S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)/C(=C\C4=CC=CC=C4)/S2)C
InChI
InChI=1S/C23H20N2O3S/c1-3-28-22(27)19-15(2)24-23-25(20(19)17-12-8-5-9-13-17)21(26)18(29-23)14-16-10-6-4-7-11-16/h4-14,20H,3H2,1-2H3/b18-14+
InChIKey
CBKYPVDLMPXQBL-NBVRZTHBSA-N
Compound name
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.11948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12676 197.8
[M+Na]+ 427.10870 208.1
[M-H]- 403.11220 206.8
[M+NH4]+ 422.15330 209.4
[M+K]+ 443.08264 200.9
[M+H-H2O]+ 387.11674 188.4
[M+HCOO]- 449.11768 213.5
[M+CH3COO]- 463.13333 208.0
[M+Na-2H]- 425.09415 196.5
[M]+ 404.11893 203.5
[M]- 404.12003 203.5
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

patents stripe