CID 70131025

94427-22-2

Structural Information

Molecular Formula

C₁₄H₂₁BrO

SMILES

C1=CC=C(C=C1)COCCCCCCCBr

InChI

InChI=1S/C14H21BrO/c15-11-7-2-1-3-8-12-16-13-14-9-5-4-6-10-14/h4-6,9-10H,1-3,7-8,11-13H2

InChIKey

BZMIZZYCYWAKIC-UHFFFAOYSA-N

Compound name

7-bromoheptoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 284.07758 Da
Monoisotopic Mass: 4.3
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	161.5
[M+Na]+	307.06680	170.1
[M-H]-	283.07030	166.6
[M+NH4]+	302.11140	181.0
[M+K]+	323.04074	158.4
[M+H-H2O]+	267.07484	160.7
[M+HCOO]-	329.07578	182.1
[M+CH3COO]-	343.09143	198.0
[M+Na-2H]-	305.05225	167.8
[M]+	284.07703	183.0
[M]-	284.07813	183.0

Literature stripe

literature stripe

Patent stripe

patents stripe