CID 24275751

1894165-76-4

Structural Information

Molecular Formula

C₁₂H₁₂BrNO₃

SMILES

COC(=O)C1CCC(=O)N1C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H12BrNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3

InChIKey

DWLDCVYQJAFWQM-UHFFFAOYSA-N

Compound name

methyl 1-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.00006 Da
Monoisotopic Mass: 2.0
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]+	298.007336	158.2
[M+Na]+	319.989278	169.5
[M-H]-	295.992784	166.4
[M+NH4]+	315.033883	177.8
[M+K]+	335.963218	159.0
[M+H-H2O]+	279.997320	157.5
[M+HCOO]-	341.998261	177.6
[M+CH3COO]-	356.013911	196.8
[M+Na-2H]-	317.974726	160.8
[M]+	296.99951142	177.0
[M]-	297.00060858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.