CID 66289437

1369320-59-1

Structural Information

Molecular Formula
C7H12O5S
SMILES
C1CS(=O)(=O)CCC1C(C(=O)O)O
InChI
InChI=1S/C7H12O5S/c8-6(7(9)10)5-1-3-13(11,12)4-2-5/h5-6,8H,1-4H2,(H,9,10)
InChIKey
INQMWQQWPGTZSX-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.04054 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04782 140.2
[M+Na]+ 231.02976 145.9
[M-H]- 207.03326 140.6
[M+NH4]+ 226.07436 159.5
[M+K]+ 247.00370 144.4
[M+H-H2O]+ 191.03780 136.3
[M+HCOO]- 253.03874 152.1
[M+CH3COO]- 267.05439 175.6
[M+Na-2H]- 229.01521 141.4
[M]+ 208.03999 138.3
[M]- 208.04109 138.3
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.