CID 45479666

Alpha-oxo-1-carboxy-4-tetrahydrothiopyranpropanoate s-oxide

Structural Information

Molecular Formula
C9H12O6S
SMILES
C1CS(=O)CCC1(CC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1-5H2,(H,11,12)(H,13,14)
InChIKey
HAMRDPXCYXXHDV-UHFFFAOYSA-N
Compound name
4-(2-carboxy-2-oxoethyl)-1-oxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.03546 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04274 149.8
[M+Na]+ 271.02468 154.3
[M-H]- 247.02818 149.7
[M+NH4]+ 266.06928 167.1
[M+K]+ 286.99862 153.0
[M+H-H2O]+ 231.03272 145.6
[M+HCOO]- 293.03366 160.4
[M+CH3COO]- 307.04931 183.9
[M+Na-2H]- 269.01013 149.4
[M]+ 248.03491 148.8
[M]- 248.03601 148.8
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.