CID 16428002

306309-61-5

Structural Information

Molecular Formula
C22H20N2O3S3
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C\C4=CC=CS4)/S2)C
InChI
InChI=1S/C22H20N2O3S3/c1-4-27-21(26)18-13(2)23-22-24(19(18)14-7-9-15(28-3)10-8-14)20(25)17(30-22)12-16-6-5-11-29-16/h5-12,19H,4H2,1-3H3/b17-12+
InChIKey
ZWWCESCVUXVNGD-SFQUDFHCSA-N
Compound name
ethyl (2E)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0636 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07088 203.3
[M+Na]+ 479.05282 217.2
[M+NH4]+ 474.09742 210.8
[M+K]+ 495.02676 207.0
[M-H]- 455.05632 208.2
[M+Na-2H]- 477.03827 208.8
[M]+ 456.06305 208.2
[M]- 456.06415 208.2
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.