CID 46926161

Alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate s-oxide

Structural Information

Molecular Formula
C9H10O6S
SMILES
C1CS(=O)C=CC1(CC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H10O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1,3H,2,4-5H2,(H,11,12)(H,13,14)
InChIKey
CASDQHBWCWAVHW-UHFFFAOYSA-N
Compound name
4-(2-carboxy-2-oxoethyl)-1-oxo-2,3-dihydrothiopyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.0198 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02708 150.8
[M+Na]+ 269.00902 157.6
[M+NH4]+ 264.05362 156.8
[M+K]+ 284.98296 152.5
[M-H]- 245.01252 147.9
[M+Na-2H]- 266.99447 153.1
[M]+ 246.01925 150.9
[M]- 246.02035 150.9
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.