CID 57911496

1713163-23-5

Structural Information

Molecular Formula
C7H12O4S
SMILES
CC1(CCS(=O)(=O)CC1)C(=O)O
InChI
InChI=1S/C7H12O4S/c1-7(6(8)9)2-4-12(10,11)5-3-7/h2-5H2,1H3,(H,8,9)
InChIKey
ATQHGENFZNCQDE-UHFFFAOYSA-N
Compound name
4-methyl-1,1-dioxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

192.04562 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.052896 135.3
[M+Na]+ 215.034838 142.7
[M-H]- 191.038344 137.5
[M+NH4]+ 210.079443 158.2
[M+K]+ 231.008778 141.5
[M+H-H2O]+ 175.042880 132.3
[M+HCOO]- 237.043821 149.6
[M+CH3COO]- 251.059471 174.7
[M+Na-2H]- 213.020286 139.5
[M]+ 192.04507142 135.0
[M]- 192.04616858 135.0
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