CID 3285024

104224-63-7

Structural Information

Molecular Formula

C₁₇H₂₁BrO

SMILES

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

InChI

InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(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

QQAMHHZQONQBFZ-UHFFFAOYSA-N

Compound name

1-(5-bromo-2-methoxyphenyl)adamantane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 207
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	171.7
[M+Na]+	343.06680	177.3
[M-H]-	319.07030	173.0
[M+NH4]+	338.11140	196.0
[M+K]+	359.04074	166.7
[M+H-H2O]+	303.07484	170.1
[M+HCOO]-	365.07578	177.4
[M+CH3COO]-	379.09143	181.4
[M+Na-2H]-	341.05225	181.0
[M]+	320.07703	189.6
[M]-	320.07813	189.6

Literature stripe

literature stripe

Patent stripe

patents stripe