CID 16429223

618071-64-0

Structural Information

Molecular Formula
C25H24N2O5S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)OCC=C)/SC2=N1)C4=CC=CS4)C(=O)OCCOC
InChI
InChI=1S/C25H24N2O5S2/c1-4-11-31-18-9-7-17(8-10-18)15-20-23(28)27-22(19-6-5-14-33-19)21(16(2)26-25(27)34-20)24(29)32-13-12-30-3/h4-10,14-15,22H,1,11-13H2,2-3H3/b20-15+
InChIKey
XVWMTVUWSARLLY-HMMYKYKNSA-N
Compound name
2-methoxyethyl (2E)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.11267 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11995 219.8
[M+Na]+ 519.10189 230.7
[M-H]- 495.10539 229.4
[M+NH4]+ 514.14649 230.3
[M+K]+ 535.07583 223.7
[M+H-H2O]+ 479.10993 212.8
[M+HCOO]- 541.11087 232.7
[M+CH3COO]- 555.12652 234.2
[M+Na-2H]- 517.08734 214.9
[M]+ 496.11212 232.2
[M]- 496.11322 232.2
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.