CID 11565430

188533-04-2

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

COC1=CC=C(C=C1)CN2CCC(C2=O)Br

InChI

InChI=1S/C12H14BrNO2/c1-16-10-4-2-9(3-5-10)8-14-7-6-11(13)12(14)15/h2-5,11H,6-8H2,1H3

InChIKey

IFONEQATKFCJON-UHFFFAOYSA-N

Compound name

3-bromo-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 283.02078 Da
Monoisotopic Mass: 2.1
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]+	284.02806	156.7
[M+Na]+	306.01000	168.0
[M-H]-	282.01350	164.7
[M+NH4]+	301.05460	176.9
[M+K]+	321.98394	157.2
[M+H-H2O]+	266.01804	155.9
[M+HCOO]-	328.01898	176.6
[M+CH3COO]-	342.03463	195.5
[M+Na-2H]-	303.99545	160.2
[M]+	283.02023	175.4
[M]-	283.02133	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe