CID 237771

3,4-dibromo-4-phenyl-2-butanone

Structural Information

Molecular Formula

C₁₀H₁₀Br₂O

SMILES

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

InChI

InChI=1S/C10H10Br2O/c1-7(13)9(11)10(12)8-5-3-2-4-6-8/h2-6,9-10H,1H3

InChIKey

DQQMRIMUYWACAY-UHFFFAOYSA-N

Compound name

3,4-dibromo-4-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 303.90985 Da
Monoisotopic Mass: 3.1
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]+	304.91713	145.6
[M+Na]+	326.89907	140.3
[M+NH4]+	321.94367	147.6
[M+K]+	342.87301	147.2
[M-H]-	302.90257	146.1
[M+Na-2H]-	324.88452	147.3
[M]+	303.90930	143.8
[M]-	303.91040	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe