CID 838865

Methyl 4-(4-bromophenyl)-4-oxobutanoate

Structural Information

Molecular Formula

C₁₁H₁₁BrO₃

SMILES

COC(=O)CCC(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C11H11BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3

InChIKey

NSIXBKXISVRTCO-UHFFFAOYSA-N

Compound name

methyl 4-(4-bromophenyl)-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 269.98917 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.99645	148.0
[M+Na]+	292.97839	150.6
[M+NH4]+	288.02299	151.8
[M+K]+	308.95233	151.3
[M-H]-	268.98189	147.5
[M+Na-2H]-	290.96384	150.6
[M]+	269.98862	146.9
[M]-	269.98972	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe