CID 3271266

3-chloro-1-(pyrrolidin-1-yl)propan-1-one

Structural Information

Molecular Formula

C₇H₁₂ClNO

SMILES

C1CCN(C1)C(=O)CCCl

InChI

InChI=1S/C7H12ClNO/c8-4-3-7(10)9-5-1-2-6-9/h1-6H2

InChIKey

OKNKNRRNPIUFFX-UHFFFAOYSA-N

Compound name

3-chloro-1-pyrrolidin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 161.06075 Da
Monoisotopic Mass: 0.7
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]+	162.068026	135.1
[M+Na]+	184.049968	142.0
[M-H]-	160.053474	136.5
[M+NH4]+	179.094573	156.8
[M+K]+	200.023908	139.5
[M+H-H2O]+	144.058010	129.5
[M+HCOO]-	206.058951	151.5
[M+CH3COO]-	220.074601	174.0
[M+Na-2H]-	182.035416	138.1
[M]+	161.06020142	134.2
[M]-	161.06129858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe