CID 3504201

93696-65-2

Structural Information

Molecular Formula

C₉H₇Br₂ClO

SMILES

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

InChI

InChI=1S/C9H7Br2ClO/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H

InChIKey

BOBCYEPTLFPZKT-UHFFFAOYSA-N

Compound name

2,3-dibromo-3-phenylpropanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 323.85522 Da
Monoisotopic Mass: 3.9
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]+	324.86250	147.8
[M+Na]+	346.84444	158.3
[M-H]-	322.84794	154.4
[M+NH4]+	341.88904	166.6
[M+K]+	362.81838	141.8
[M+H-H2O]+	306.85248	156.6
[M+HCOO]-	368.85342	158.8
[M+CH3COO]-	382.86907	205.6
[M+Na-2H]-	344.82989	152.9
[M]+	323.85467	182.2
[M]-	323.85577	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe