CID 3042642

60169-71-3

Structural Information

Molecular Formula

C₁₂H₁₆ClN

SMILES

C1CC(N(C1)CC2=CC=CC=C2)CCl

InChI

InChI=1S/C12H16ClN/c13-9-12-7-4-8-14(12)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2

InChIKey

QDLRSEZDDYKFTJ-UHFFFAOYSA-N

Compound name

1-benzyl-2-(chloromethyl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 209.09712 Da
Monoisotopic Mass: 2.9
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]+	210.104396	147.6
[M+Na]+	232.086338	154.7
[M-H]-	208.089844	152.0
[M+NH4]+	227.130943	167.5
[M+K]+	248.060278	149.9
[M+H-H2O]+	192.094380	140.5
[M+HCOO]-	254.095321	164.5
[M+CH3COO]-	268.110971	184.3
[M+Na-2H]-	230.071786	150.7
[M]+	209.09657142	146.6
[M]-	209.09766858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe