CID 18328685

31252-43-4

Structural Information

Molecular Formula

C₁₃H₁₆ClNO

SMILES

C1CN(CCC1CC2=CC=CC=C2)C(=O)Cl

InChI

InChI=1S/C13H16ClNO/c14-13(16)15-8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2

InChIKey

LDNVHKQYAWVPKB-UHFFFAOYSA-N

Compound name

4-benzylpiperidine-1-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 237.09204 Da
Monoisotopic Mass: 3.5
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]+	238.099316	153.0
[M+Na]+	260.081258	158.7
[M-H]-	236.084764	157.1
[M+NH4]+	255.125863	169.7
[M+K]+	276.055198	154.1
[M+H-H2O]+	220.089300	145.5
[M+HCOO]-	282.090241	166.8
[M+CH3COO]-	296.105891	188.9
[M+Na-2H]-	258.066706	156.1
[M]+	237.09149142	150.3
[M]-	237.09258858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe