CID 230774

Methyl 4-(4-chlorophenyl)-4-oxobutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

226.03967 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe