CID 16428005

612079-03-5

Structural Information

Molecular Formula
C25H22N2O5S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)OC(=O)C)/SC2=N1)C4=CC=C(C=C4)SC)C(=O)OC
InChI
InChI=1S/C25H22N2O5S2/c1-14-21(24(30)31-3)22(17-7-11-19(33-4)12-8-17)27-23(29)20(34-25(27)26-14)13-16-5-9-18(10-6-16)32-15(2)28/h5-13,22H,1-4H3/b20-13+
InChIKey
PBTYAOWQVOBRBL-DEDYPNTBSA-N
Compound name
methyl (2E)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-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

494.09702 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.10430 216.6
[M+Na]+ 517.08624 226.5
[M-H]- 493.08974 225.3
[M+NH4]+ 512.13084 224.9
[M+K]+ 533.06018 219.6
[M+H-H2O]+ 477.09428 208.4
[M+HCOO]- 539.09522 225.8
[M+CH3COO]- 553.11087 236.4
[M+Na-2H]- 515.07169 212.4
[M]+ 494.09647 226.2
[M]- 494.09757 226.2
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.