CID 53814882

2-(1-adamantyl)-5-bromoanisole

Structural Information

Molecular Formula

C₁₇H₂₁BrO

SMILES

COC1=C(C=CC(=C1)Br)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C17H21BrO/c1-19-16-7-14(18)2-3-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3

InChIKey

FRPWQGROGLXUPZ-UHFFFAOYSA-N

Compound name

1-(4-bromo-2-methoxyphenyl)adamantane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 320.07758 Da
Monoisotopic Mass: 6.0
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]+	321.08486	171.3
[M+Na]+	343.06680	174.1
[M+NH4]+	338.11140	180.7
[M+K]+	359.04074	169.2
[M-H]-	319.07030	171.2
[M+Na-2H]-	341.05225	168.6
[M]+	320.07703	170.8
[M]-	320.07813	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe