CID 580535

3-(4-chlorophenyl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)Cl
InChI
InChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
VRYUGTMBOLOQTA-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

198.00838 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 137.3
[M+Na]+ 220.99760 149.9
[M+NH4]+ 216.04220 145.0
[M+K]+ 236.97154 144.6
[M-H]- 197.00110 137.8
[M+Na-2H]- 218.98305 143.1
[M]+ 198.00783 139.3
[M]- 198.00893 139.3
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

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