CID 75356444

2-bromo-1-(oxan-3-yl)ethan-1-one

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

C1CC(COC1)C(=O)CBr

InChI

InChI=1S/C7H11BrO2/c8-4-7(9)6-2-1-3-10-5-6/h6H,1-5H2

InChIKey

UTAFXIDNWNMWQF-UHFFFAOYSA-N

Compound name

2-bromo-1-(oxan-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 205.99425 Da
Monoisotopic Mass: 1.0
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]+	207.001526	138.4
[M+Na]+	228.983468	146.8
[M-H]-	204.986974	144.3
[M+NH4]+	224.028073	159.2
[M+K]+	244.957408	138.6
[M+H-H2O]+	188.991510	138.8
[M+HCOO]-	250.992451	155.6
[M+CH3COO]-	265.008101	181.0
[M+Na-2H]-	226.968916	145.2
[M]+	205.99370142	154.1
[M]-	205.99479858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe