CID 13802103

76400-21-0

Structural Information

Molecular Formula
C10H9ClO3
SMILES
C1=CC(=CC=C1CCC(=O)C(=O)O)Cl
InChI
InChI=1S/C10H9ClO3/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5H,3,6H2,(H,13,14)
InChIKey
HNZMKKXVFZVKII-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

212.02402 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03130 141.8
[M+Na]+ 235.01324 154.2
[M+NH4]+ 230.05784 149.3
[M+K]+ 250.98718 148.6
[M-H]- 211.01674 142.3
[M+Na-2H]- 232.99869 147.4
[M]+ 212.02347 143.8
[M]- 212.02457 143.8
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