CID 155443885

2573214-04-5

Structural Information

Molecular Formula

C₁₀H₁₅BrO₂

SMILES

CC12CCC(CC1)(CO2)C(=O)CBr

InChI

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

InChIKey

CQFYWZHPUCTJHI-UHFFFAOYSA-N

Compound name

2-bromo-1-(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 246.02554 Da
Monoisotopic Mass: 1.6
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	149.4
[M+Na]+	269.014758	157.3
[M-H]-	245.018264	149.7
[M+NH4]+	264.059363	176.5
[M+K]+	284.988698	149.0
[M+H-H2O]+	229.022800	151.1
[M+HCOO]-	291.023741	158.0
[M+CH3COO]-	305.039391	161.8
[M+Na-2H]-	267.000206	162.4
[M]+	246.02499142	169.4
[M]-	246.02608858	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe