CID 5727400

312937-33-0

Structural Information

Molecular Formula
C27H23ClN2O7S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C\C4=C(C=C(C=C4)OC(=O)C)OC(=O)C)/S2)C
InChI
InChI=1S/C27H23ClN2O7S/c1-5-35-26(34)23-14(2)29-27-30(24(23)19-8-6-7-9-20(19)28)25(33)22(38-27)12-17-10-11-18(36-15(3)31)13-21(17)37-16(4)32/h6-13,24H,5H2,1-4H3/b22-12+
InChIKey
BMIUADKJSQJMQB-WSDLNYQXSA-N
Compound name
ethyl (2E)-5-(2-chlorophenyl)-2-[(2,4-diacetyloxyphenyl)methylidene]-7-methyl-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

554.09143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.09871 228.3
[M+Na]+ 577.08065 242.6
[M+NH4]+ 572.12525 231.9
[M+K]+ 593.05459 236.2
[M-H]- 553.08415 231.0
[M+Na-2H]- 575.06610 232.8
[M]+ 554.09088 231.7
[M]- 554.09198 231.7
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.