CID 735885

Methyl 3-(4-chlorophenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C10H9ClO3
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H9ClO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKey
OIPOJEDRCKVDJK-UHFFFAOYSA-N
Compound name
methyl 3-(4-chlorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

212.02402 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03130 141.3
[M+Na]+ 235.01324 154.3
[M+NH4]+ 230.05784 149.1
[M+K]+ 250.98718 148.4
[M-H]- 211.01674 142.3
[M+Na-2H]- 232.99869 147.5
[M]+ 212.02347 143.6
[M]- 212.02457 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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