CID 91152635

Methyl 4-bromobicyclo[2.1.1]hexane-1-carboxylate

Structural Information

Molecular Formula

C₈H₁₁BrO₂

SMILES

COC(=O)C12CCC(C1)(C2)Br

InChI

InChI=1S/C8H11BrO2/c1-11-6(10)7-2-3-8(9,4-7)5-7/h2-5H2,1H3

InChIKey

OVHJHYVFYLTHQI-UHFFFAOYSA-N

Compound name

methyl 4-bromobicyclo[2.1.1]hexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 217.99425 Da
Monoisotopic Mass: 1.5
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]+	219.001526	145.7
[M+Na]+	240.983468	156.3
[M-H]-	216.986974	150.2
[M+NH4]+	236.028073	171.8
[M+K]+	256.957408	149.5
[M+H-H2O]+	200.991510	146.3
[M+HCOO]-	262.992451	162.1
[M+CH3COO]-	277.008101	188.1
[M+Na-2H]-	238.968916	154.9
[M]+	217.99370142	176.0
[M]-	217.99479858	176.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.