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]+ 193.05290 134.3
[M+Na]+ 215.03484 143.7
[M-H]- 191.03834 137.3
[M+NH4]+ 210.07944 159.5
[M+K]+ 231.00878 142.3
[M+H-H2O]+ 175.04288 132.4
[M+HCOO]- 237.04382 150.7
[M+CH3COO]- 251.05947 175.5
[M+Na-2H]- 213.02029 136.9
[M]+ 192.04507 136.6
[M]- 192.04617 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.