CID 16750024

5-chloro-4-hydroxy-2-oxopentanate

Structural Information

Molecular Formula
C5H7ClO4
SMILES
C(C(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)
InChIKey
FHWPHVIGZZAXIQ-UHFFFAOYSA-N
Compound name
5-chloro-4-hydroxy-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
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]+ 167.010556 128.6
[M+Na]+ 188.992498 136.0
[M-H]- 164.996004 126.4
[M+NH4]+ 184.037103 148.4
[M+K]+ 204.966438 134.1
[M+H-H2O]+ 149.000540 125.7
[M+HCOO]- 211.001481 143.8
[M+CH3COO]- 225.017131 171.6
[M+Na-2H]- 186.977946 131.2
[M]+ 166.00273142 130.0
[M]- 166.00382858 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

literature stripe

Patent stripe

No patent data available for this compound.