CID 54514420

Sodium 3-methoxy-3-oxopropane-1-sulfonate

Structural Information

Molecular Formula
C4H8O5S
SMILES
COC(=O)CCS(=O)(=O)O
InChI
InChI=1S/C4H8O5S/c1-9-4(5)2-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKey
YLKGJIWCQSXGTQ-UHFFFAOYSA-N
Compound name
3-methoxy-3-oxopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

168.00925 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.016526 130.0
[M+Na]+ 190.998468 138.1
[M-H]- 167.001974 129.5
[M+NH4]+ 186.043073 150.1
[M+K]+ 206.972408 137.6
[M+H-H2O]+ 151.006510 125.8
[M+HCOO]- 213.007451 146.7
[M+CH3COO]- 227.023101 170.3
[M+Na-2H]- 188.983916 134.0
[M]+ 168.00870142 134.6
[M]- 168.00979858 134.6
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

patents stripe