CID 53487977

220212-12-4

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

C1CN(CC1Br)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H14BrNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChIKey

LWEKWWHCQBWMQC-UHFFFAOYSA-N

Compound name

benzyl 3-bromopyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.02078 Da
Monoisotopic Mass: 2.6
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	158.7
[M+Na]+	306.01000	168.2
[M-H]-	282.01350	166.2
[M+NH4]+	301.05460	178.5
[M+K]+	321.98394	157.9
[M+H-H2O]+	266.01804	157.7
[M+HCOO]-	328.01898	177.7
[M+CH3COO]-	342.03463	192.9
[M+Na-2H]-	303.99545	162.3
[M]+	283.02023	176.0
[M]-	283.02133	176.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.