CID 24726891

4-(2-bromophenyl)-4-oxobutyric acid

Structural Information

Molecular Formula

C₁₀H₉BrO₃

SMILES

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

InChI

InChI=1S/C10H9BrO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

InChIKey

QMUGQPABWDUBDZ-UHFFFAOYSA-N

Compound name

4-(2-bromophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 255.97351 Da
Monoisotopic Mass: 1.7
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]+	256.98079	144.7
[M+Na]+	278.96273	146.9
[M+NH4]+	274.00733	148.3
[M+K]+	294.93667	148.1
[M-H]-	254.96623	143.8
[M+Na-2H]-	276.94818	147.0
[M]+	255.97296	143.3
[M]-	255.97406	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe