CID 84907

Bromochlorophen

Structural Information

Molecular Formula

C₁₃H₈Br₂Cl₂O₂

SMILES

C1=C(C=C(C(=C1CC2=C(C(=CC(=C2)Cl)Br)O)O)Br)Cl

InChI

InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2

InChIKey

TYBHZVUFOINFDV-UHFFFAOYSA-N

Compound name

2-bromo-6-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 7444
Patents: 423.8268 Da
Monoisotopic Mass: 5.8
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]+	424.83408	172.0
[M+Na]+	446.81602	169.9
[M+NH4]+	441.86062	174.2
[M+K]+	462.78996	174.0
[M-H]-	422.81952	173.7
[M+Na-2H]-	444.80147	173.6
[M]+	423.82625	171.6
[M]-	423.82735	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe