CID 43617867

2-(2-methoxy-2-oxoethanesulfonyl)acetic acid

Structural Information

Molecular Formula
C5H8O6S
SMILES
COC(=O)CS(=O)(=O)CC(=O)O
InChI
InChI=1S/C5H8O6S/c1-11-5(8)3-12(9,10)2-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKey
KHGVWLXLOVXUQP-UHFFFAOYSA-N
Compound name
2-(2-methoxy-2-oxoethyl)sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

196.00417 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.01145 135.6
[M+Na]+ 218.99339 143.1
[M-H]- 194.99689 134.9
[M+NH4]+ 214.03799 154.3
[M+K]+ 234.96733 142.7
[M+H-H2O]+ 179.00143 131.1
[M+HCOO]- 241.00237 151.3
[M+CH3COO]- 255.01802 175.4
[M+Na-2H]- 216.97884 138.3
[M]+ 196.00362 140.7
[M]- 196.00472 140.7
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