CID 137964721

2229262-59-1

Structural Information

Molecular Formula
C7H12O4S
SMILES
CC1(C(CCS1(=O)=O)C(=O)O)C
InChI
InChI=1S/C7H12O4S/c1-7(2)5(6(8)9)3-4-12(7,10)11/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
QKJIVBAQAREUAR-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1,1-dioxothiolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.04562 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.052896 134.3
[M+Na]+ 215.034838 143.7
[M-H]- 191.038344 137.3
[M+NH4]+ 210.079443 159.5
[M+K]+ 231.008778 142.3
[M+H-H2O]+ 175.042880 132.4
[M+HCOO]- 237.043821 150.7
[M+CH3COO]- 251.059471 175.5
[M+Na-2H]- 213.020286 136.9
[M]+ 192.04507142 136.6
[M]- 192.04616858 136.6
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.