CID 63678519

330809-39-7

Structural Information

Molecular Formula

C₈H₁₃BrN₂O₂

SMILES

CC(=O)N1CCN(CC1)C(=O)CBr

InChI

InChI=1S/C8H13BrN2O2/c1-7(12)10-2-4-11(5-3-10)8(13)6-9/h2-6H2,1H3

InChIKey

WURSUKHWYZCOLH-UHFFFAOYSA-N

Compound name

1-(4-acetylpiperazin-1-yl)-2-bromoethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 248.01604 Da
Monoisotopic Mass: -0.2
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]+	249.02332	146.1
[M+Na]+	271.00526	155.2
[M-H]-	247.00876	149.1
[M+NH4]+	266.04986	164.3
[M+K]+	286.97920	145.5
[M+H-H2O]+	231.01330	145.2
[M+HCOO]-	293.01424	160.9
[M+CH3COO]-	307.02989	188.7
[M+Na-2H]-	268.99071	150.1
[M]+	248.01549	161.7
[M]-	248.01659	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe