CID 11769817

Methyl 3-chloro-2-oxo-3-phenylpropanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
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 141.6
[M+Na]+ 235.01324 153.9
[M+NH4]+ 230.05784 149.4
[M+K]+ 250.98718 148.6
[M-H]- 211.01674 142.4
[M+Na-2H]- 232.99869 147.7
[M]+ 212.02347 143.7
[M]- 212.02457 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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