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]+ 211.027076 140.2
[M+Na]+ 233.009018 147.2
[M-H]- 209.012524 139.2
[M+NH4]+ 228.053623 158.3
[M+K]+ 248.982958 146.6
[M+H-H2O]+ 193.017060 135.4
[M+HCOO]- 255.018001 155.5
[M+CH3COO]- 269.033651 178.4
[M+Na-2H]- 230.994466 142.4
[M]+ 210.01925142 145.6
[M]- 210.02034858 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.