CID 43617885

3-(2-methoxy-2-oxoethanesulfonyl)propanoic acid

Structural Information

Molecular Formula
C6H10O6S
SMILES
COC(=O)CS(=O)(=O)CCC(=O)O
InChI
InChI=1S/C6H10O6S/c1-12-6(9)4-13(10,11)3-2-5(7)8/h2-4H2,1H3,(H,7,8)
InChIKey
PAQDCOIWLGCJFY-UHFFFAOYSA-N
Compound name
3-(2-methoxy-2-oxoethyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.0198 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02708 140.2
[M+Na]+ 233.00902 147.2
[M-H]- 209.01252 139.2
[M+NH4]+ 228.05362 158.3
[M+K]+ 248.98296 146.6
[M+H-H2O]+ 193.01706 135.4
[M+HCOO]- 255.01800 155.5
[M+CH3COO]- 269.03365 178.4
[M+Na-2H]- 230.99447 142.4
[M]+ 210.01925 145.6
[M]- 210.02035 145.6
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.