CID 16226931

1-[3-(2-bromoacetyl)phenyl]pyrrolidin-2-one

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₂

SMILES

C1CC(=O)N(C1)C2=CC=CC(=C2)C(=O)CBr

InChI

InChI=1S/C12H12BrNO2/c13-8-11(15)9-3-1-4-10(7-9)14-6-2-5-12(14)16/h1,3-4,7H,2,5-6,8H2

InChIKey

IWIPJGSNWJVQOG-UHFFFAOYSA-N

Compound name

1-[3-(2-bromoacetyl)phenyl]pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 281.00513 Da
Monoisotopic Mass: 1.8
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]+	282.012406	156.3
[M+Na]+	303.994348	166.8
[M-H]-	279.997854	164.1
[M+NH4]+	299.038953	176.2
[M+K]+	319.968288	155.8
[M+H-H2O]+	264.002390	155.6
[M+HCOO]-	326.003331	175.5
[M+CH3COO]-	340.018981	194.4
[M+Na-2H]-	301.979796	159.3
[M]+	281.00458142	173.5
[M]-	281.00567858	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe