CID 57467434

Methyl 4-bromobicyclo[2.2.2]octane-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₅BrO₂

SMILES

COC(=O)C12CCC(CC1)(CC2)Br

InChI

InChI=1S/C10H15BrO2/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h2-7H2,1H3

InChIKey

QPKJFWIGJBWLTB-UHFFFAOYSA-N

Compound name

methyl 4-bromobicyclo[2.2.2]octane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 216
Patents: 246.02554 Da
Monoisotopic Mass: 2.2
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]+	247.032816	150.9
[M+Na]+	269.014758	158.8
[M-H]-	245.018264	150.6
[M+NH4]+	264.059363	179.2
[M+K]+	284.988698	149.5
[M+H-H2O]+	229.022800	152.7
[M+HCOO]-	291.023741	160.3
[M+CH3COO]-	305.039391	163.1
[M+Na-2H]-	267.000206	163.1
[M]+	246.02499142	170.3
[M]-	246.02608858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe