CID 16448134

624726-64-3

Structural Information

Molecular Formula
C29H23ClN2O4S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)Cl)C(=O)/C(=C\C4=CC(=CC=C4)OC5=CC=CC=C5)/S2)C
InChI
InChI=1S/C29H23ClN2O4S/c1-3-35-28(34)25-18(2)31-29-32(26(25)20-12-14-21(30)15-13-20)27(33)24(37-29)17-19-8-7-11-23(16-19)36-22-9-5-4-6-10-22/h4-17,26H,3H2,1-2H3/b24-17+
InChIKey
YFAFHEDSLBEDJF-JJIBRWJFSA-N
Compound name
ethyl (2E)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1067 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.11398 226.9
[M+Na]+ 553.09592 245.7
[M+NH4]+ 548.14052 233.9
[M+K]+ 569.06986 234.8
[M-H]- 529.09942 234.7
[M+Na-2H]- 551.08137 236.8
[M]+ 530.10615 232.8
[M]- 530.10725 232.8
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.