CID 49859581

5-chloro-4-hydroxy-2-oxopentanate

Structural Information

Molecular Formula
C5H7ClO4
SMILES
C([C@@H](CCl)O)C(=O)C(=O)O
InChI
InChI=1S/C5H7ClO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2H2,(H,9,10)/t3-/m0/s1
InChIKey
FHWPHVIGZZAXIQ-VKHMYHEASA-N
Compound name
(4S)-5-chloro-4-hydroxy-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

166.00328 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.01056 128.6
[M+Na]+ 188.99250 136.0
[M-H]- 164.99600 126.4
[M+NH4]+ 184.03710 148.4
[M+K]+ 204.96644 134.1
[M+H-H2O]+ 149.00054 125.7
[M+HCOO]- 211.00148 143.8
[M+CH3COO]- 225.01713 171.6
[M+Na-2H]- 186.97795 131.2
[M]+ 166.00273 130.0
[M]- 166.00383 130.0
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.