CID 12829247

3-bromo-1-morpholinopropan-1-one

Structural Information

Molecular Formula

C₇H₁₂BrNO₂

SMILES

C1COCCN1C(=O)CCBr

InChI

InChI=1S/C7H12BrNO2/c8-2-1-7(10)9-3-5-11-6-4-9/h1-6H2

InChIKey

RQAWLDHLXFJWDD-UHFFFAOYSA-N

Compound name

3-bromo-1-morpholin-4-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 221.00514 Da
Monoisotopic Mass: 0.0
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]+	222.01242	141.3
[M+Na]+	243.99436	149.8
[M-H]-	219.99786	145.9
[M+NH4]+	239.03896	160.4
[M+K]+	259.96830	141.5
[M+H-H2O]+	204.00240	140.9
[M+HCOO]-	266.00334	157.4
[M+CH3COO]-	280.01899	182.9
[M+Na-2H]-	241.97981	148.2
[M]+	221.00459	157.5
[M]-	221.00569	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe