CID 80512

6291-88-9

Structural Information

Molecular Formula
C6H10O6S
SMILES
C(CS(=O)(=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C6H10O6S/c7-5(8)1-3-13(11,12)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKey
FBFBNGJZFXSFFY-UHFFFAOYSA-N
Compound name
3-(2-carboxyethylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

88
Patents

210.0198 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02708 140.6
[M+Na]+ 233.00902 147.0
[M-H]- 209.01252 138.1
[M+NH4]+ 228.05362 157.9
[M+K]+ 248.98296 145.5
[M+H-H2O]+ 193.01706 136.0
[M+HCOO]- 255.01800 154.4
[M+CH3COO]- 269.03365 176.6
[M+Na-2H]- 230.99447 142.3
[M]+ 210.01925 144.2
[M]- 210.02035 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe