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]+ 227.04695 145.1
[M+Na]+ 249.02889 153.5
[M-H]- 225.03239 148.9
[M+NH4]+ 244.07349 164.2
[M+K]+ 265.00283 150.5
[M+H-H2O]+ 209.03693 140.2
[M+HCOO]- 271.03787 163.7
[M+CH3COO]- 285.05352 187.6
[M+Na-2H]- 247.01434 148.9
[M]+ 226.03912 149.9
[M]- 226.04022 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.