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]+ 291.068556 162.2
[M+Na]+ 313.050498 171.4
[M-H]- 289.054004 168.6
[M+NH4]+ 308.095103 178.0
[M+K]+ 329.024438 167.2
[M+H-H2O]+ 273.058540 155.2
[M+HCOO]- 335.059481 179.7
[M+CH3COO]- 349.075131 197.8
[M+Na-2H]- 311.035946 162.7
[M]+ 290.06073142 167.2
[M]- 290.06182858 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.