CID 12368327

58941-08-5

Structural Information

Molecular Formula
C6H8O5S
SMILES
CC1=C(S(=O)(=O)CCO1)C(=O)O
InChI
InChI=1S/C6H8O5S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H,7,8)
InChIKey
CADWMFXAOSMONN-UHFFFAOYSA-N
Compound name
6-methyl-4,4-dioxo-2,3-dihydro-1,4-oxathiine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

192.00925 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.01653 131.6
[M+Na]+ 214.99847 140.5
[M-H]- 191.00197 135.2
[M+NH4]+ 210.04307 151.6
[M+K]+ 230.97241 140.4
[M+H-H2O]+ 175.00651 127.7
[M+HCOO]- 237.00745 147.2
[M+CH3COO]- 251.02310 175.0
[M+Na-2H]- 212.98392 136.2
[M]+ 192.00870 134.2
[M]- 192.00980 134.2
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

patents stripe