CID 209654

5-benzyl-6-hydroxy-2-methyl-4-oxo-4h-thiopyran-3-carboxylic acid

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC1=C(C(=O)C(=C(S1)O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H12O4S/c1-8-11(13(16)17)12(15)10(14(18)19-8)7-9-5-3-2-4-6-9/h2-6,18H,7H2,1H3,(H,16,17)
InChIKey
JFVNTKDIVNAISE-UHFFFAOYSA-N
Compound name
5-benzyl-6-hydroxy-2-methyl-4-oxothiopyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.052896 157.8
[M+Na]+ 299.034838 166.9
[M-H]- 275.038344 162.9
[M+NH4]+ 294.079443 173.3
[M+K]+ 315.008778 162.0
[M+H-H2O]+ 259.042880 151.3
[M+HCOO]- 321.043821 174.1
[M+CH3COO]- 335.059471 193.2
[M+Na-2H]- 297.020286 158.4
[M]+ 276.04507142 160.7
[M]- 276.04616858 160.7
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.