CID 12959377

8-phenoxyoctyl bromide

Structural Information

Molecular Formula

C₁₄H₂₁BrO

SMILES

C1=CC=C(C=C1)OCCCCCCCCBr

InChI

InChI=1S/C14H21BrO/c15-12-8-3-1-2-4-9-13-16-14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2

InChIKey

GSSAJHSMHLLHDC-UHFFFAOYSA-N

Compound name

8-bromooctoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 284.07758 Da
Monoisotopic Mass: 5.2
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]+	285.08486	161.0
[M+Na]+	307.06680	164.0
[M+NH4]+	302.11140	165.9
[M+K]+	323.04074	161.4
[M-H]-	283.07030	162.0
[M+Na-2H]-	305.05225	164.3
[M]+	284.07703	160.6
[M]-	284.07813	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe