CID 3067253

4-(4-chlorophenyl)-4-oxo-2-hydroxybutanoic acid

Structural Information

Molecular Formula
C10H9ClO4
SMILES
C1=CC(=CC=C1C(=O)CC(C(=O)O)O)Cl
InChI
InChI=1S/C10H9ClO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)
InChIKey
BUNUMHDTNKWXKR-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

228.01894 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02622 143.5
[M+Na]+ 251.00816 151.0
[M-H]- 227.01166 144.6
[M+NH4]+ 246.05276 160.8
[M+K]+ 266.98210 147.5
[M+H-H2O]+ 211.01620 139.2
[M+HCOO]- 273.01714 158.6
[M+CH3COO]- 287.03279 183.3
[M+Na-2H]- 248.99361 145.6
[M]+ 228.01839 145.0
[M]- 228.01949 145.0
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

patents stripe