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]+ 247.027076 148.4
[M+Na]+ 269.009018 154.0
[M-H]- 245.012524 148.8
[M+NH4]+ 264.053623 165.9
[M+K]+ 284.982958 152.4
[M+H-H2O]+ 229.017060 144.1
[M+HCOO]- 291.018001 160.5
[M+CH3COO]- 305.033651 183.5
[M+Na-2H]- 266.994466 148.9
[M]+ 246.01925142 148.8
[M]- 246.02034858 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.