CID 129482

Br 401 dihydrobromide

Structural Information

Molecular Formula

C₁₁H₁₇BrN₂O

SMILES

CN(CCBr)CC#CCN1CCCC1=O

InChI

InChI=1S/C11H17BrN2O/c1-13(10-6-12)7-2-3-8-14-9-4-5-11(14)15/h4-10H2,1H3

InChIKey

NBRZZHJIPNSJMI-UHFFFAOYSA-N

Compound name

1-[4-[2-bromoethyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 272.05243 Da
Monoisotopic Mass: 0.6
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]+	273.05971	152.1
[M+Na]+	295.04165	163.3
[M-H]-	271.04515	154.6
[M+NH4]+	290.08625	170.5
[M+K]+	311.01559	151.8
[M+H-H2O]+	255.04969	144.2
[M+HCOO]-	317.05063	168.9
[M+CH3COO]-	331.06628	204.2
[M+Na-2H]-	293.02710	154.6
[M]+	272.05188	163.3
[M]-	272.05298	163.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.