CID 122669101

2287333-78-0

Structural Information

Molecular Formula
C7H12O4S
SMILES
CC1CC(CCS1(=O)=O)C(=O)O
InChI
InChI=1S/C7H12O4S/c1-5-4-6(7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
WJGPPSANQXLPMY-UHFFFAOYSA-N
Compound name
2-methyl-1,1-dioxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
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 135.3
[M+Na]+ 215.034838 142.8
[M-H]- 191.038344 137.6
[M+NH4]+ 210.079443 156.5
[M+K]+ 231.008778 141.2
[M+H-H2O]+ 175.042880 131.5
[M+HCOO]- 237.043821 149.6
[M+CH3COO]- 251.059471 176.1
[M+Na-2H]- 213.020286 137.3
[M]+ 192.04507142 134.8
[M]- 192.04616858 134.8
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

patents stripe