CID 20270729

1,4-dibromo-2-(chloromethyl)benzene

Structural Information

Molecular Formula

C₇H₅Br₂Cl

SMILES

C1=CC(=C(C=C1Br)CCl)Br

InChI

InChI=1S/C7H5Br2Cl/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4H2

InChIKey

VUPAXZAOBJZEGA-UHFFFAOYSA-N

Compound name

1,4-dibromo-2-(chloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 281.84464 Da
Monoisotopic Mass: 3.7
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]+	282.85192	134.6
[M+Na]+	304.83386	147.8
[M-H]-	280.83736	141.9
[M+NH4]+	299.87846	155.6
[M+K]+	320.80780	130.9
[M+H-H2O]+	264.84190	144.1
[M+HCOO]-	326.84284	148.2
[M+CH3COO]-	340.85849	200.1
[M+Na-2H]-	302.81931	142.8
[M]+	281.84409	169.9
[M]-	281.84519	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe