CID 63788047

3-bromo-1-(propan-2-yl)pyrrolidin-2-one

Structural Information

Molecular Formula

C₇H₁₂BrNO

SMILES

CC(C)N1CCC(C1=O)Br

InChI

InChI=1S/C7H12BrNO/c1-5(2)9-4-3-6(8)7(9)10/h5-6H,3-4H2,1-2H3

InChIKey

CHQRTHCYGHJYQY-UHFFFAOYSA-N

Compound name

3-bromo-1-propan-2-ylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 205.01022 Da
Monoisotopic Mass: 1.5
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]+	206.01750	139.2
[M+Na]+	227.99944	150.7
[M-H]-	204.00294	144.3
[M+NH4]+	223.04404	162.5
[M+K]+	243.97338	141.0
[M+H-H2O]+	188.00748	139.5
[M+HCOO]-	250.00842	158.1
[M+CH3COO]-	264.02407	183.5
[M+Na-2H]-	225.98489	142.7
[M]+	205.00967	156.2
[M]-	205.01077	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe