CID 209653

Ethyl 6-hydroxy-2-methyl-4-oxo-5-phenyl-4h-thiopyran-3-carboxylate

Structural Information

Molecular Formula
C15H14O4S
SMILES
CCOC(=O)C1=C(SC(=C(C1=O)C2=CC=CC=C2)O)C
InChI
InChI=1S/C15H14O4S/c1-3-19-14(17)11-9(2)20-15(18)12(13(11)16)10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3
InChIKey
OZFCZAIGWQAZJC-UHFFFAOYSA-N
Compound name
ethyl 6-hydroxy-2-methyl-4-oxo-5-phenylthiopyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.06128 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06856 162.2
[M+Na]+ 313.05050 171.4
[M-H]- 289.05400 168.6
[M+NH4]+ 308.09510 178.0
[M+K]+ 329.02444 167.2
[M+H-H2O]+ 273.05854 155.2
[M+HCOO]- 335.05948 179.7
[M+CH3COO]- 349.07513 197.8
[M+Na-2H]- 311.03595 162.7
[M]+ 290.06073 167.2
[M]- 290.06183 167.2
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.