CID 19710988

3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one

Structural Information

Molecular Formula

C₁₀H₈BrClFNO

SMILES

C1CN(C(=O)C1Br)C2=CC(=C(C=C2)F)Cl

InChI

InChI=1S/C10H8BrClFNO/c11-7-3-4-14(10(7)15)6-1-2-9(13)8(12)5-6/h1-2,5,7H,3-4H2

InChIKey

ROLQAFLHRZLDPA-UHFFFAOYSA-N

Compound name

3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 290.94617 Da
Monoisotopic Mass: 3.0
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]+	291.953446	154.0
[M+Na]+	313.935388	168.3
[M-H]-	289.938894	161.2
[M+NH4]+	308.979993	175.1
[M+K]+	329.909328	154.9
[M+H-H2O]+	273.943430	153.6
[M+HCOO]-	335.944371	168.9
[M+CH3COO]-	349.960021	195.1
[M+Na-2H]-	311.920836	156.9
[M]+	290.94562142	171.9
[M]-	290.94671858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe