CID 3019388

Dtxsid201276068

Structural Information

Molecular Formula

C₁₀H₁₀BrCl

SMILES

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

InChI

InChI=1S/C10H10BrCl/c1-2-3-10(12)8-4-6-9(11)7-5-8/h3-7H,2H2,1H3

InChIKey

WKDXWCCEMCZYBN-UHFFFAOYSA-N

Compound name

1-bromo-4-(1-chlorobut-1-enyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.96544 Da
Monoisotopic Mass: 4.5
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]+	244.972716	143.5
[M+Na]+	266.954658	155.8
[M-H]-	242.958164	149.7
[M+NH4]+	261.999263	165.8
[M+K]+	282.928598	142.4
[M+H-H2O]+	226.962700	144.9
[M+HCOO]-	288.963641	160.1
[M+CH3COO]-	302.979291	188.8
[M+Na-2H]-	264.940106	150.0
[M]+	243.96489142	163.2
[M]-	243.96598858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.