CID 443249

(2r)-2-o-phosphonato-3-sulfonatolactate

Structural Information

Molecular Formula
C3H7O9PS
SMILES
C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O
InChI
InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1
InChIKey
CABHHUMGNFUZCZ-REOHCLBHSA-N
Compound name
(2R)-2-phosphonooxy-3-sulfopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

249.95483 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.96211 142.3
[M+Na]+ 272.94405 147.6
[M-H]- 248.94755 136.0
[M+NH4]+ 267.98865 156.5
[M+K]+ 288.91799 147.5
[M+H-H2O]+ 232.95209 135.7
[M+HCOO]- 294.95303 158.6
[M+CH3COO]- 308.96868 177.2
[M+Na-2H]- 270.92950 144.2
[M]+ 249.95428 145.7
[M]- 249.95538 145.7
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

No patent data available for this compound.