CID 71422875

Methyl 4-(3-chloro-2-oxopropyl)benzoate

Structural Information

Molecular Formula
C11H11ClO3
SMILES
COC(=O)C1=CC=C(C=C1)CC(=O)CCl
InChI
InChI=1S/C11H11ClO3/c1-15-11(14)9-4-2-8(3-5-9)6-10(13)7-12/h2-5H,6-7H2,1H3
InChIKey
DWBNIQDDUYAZDP-UHFFFAOYSA-N
Compound name
methyl 4-(3-chloro-2-oxopropyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.03967 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.046946 145.1
[M+Na]+ 249.028888 153.5
[M-H]- 225.032394 148.9
[M+NH4]+ 244.073493 164.2
[M+K]+ 265.002828 150.5
[M+H-H2O]+ 209.036930 140.2
[M+HCOO]- 271.037871 163.7
[M+CH3COO]- 285.053521 187.6
[M+Na-2H]- 247.014336 148.9
[M]+ 226.03912142 149.9
[M]- 226.04021858 149.9
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

No patent data available for this compound.