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

29
Patents

168.00925 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.01653 130.0
[M+Na]+ 190.99847 138.1
[M-H]- 167.00197 129.5
[M+NH4]+ 186.04307 150.1
[M+K]+ 206.97241 137.6
[M+H-H2O]+ 151.00651 125.8
[M+HCOO]- 213.00745 146.7
[M+CH3COO]- 227.02310 170.3
[M+Na-2H]- 188.98392 134.0
[M]+ 168.00870 134.6
[M]- 168.00980 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