CID 5039009

827326-63-6

Structural Information

Molecular Formula

C₁₃H₁₈Cl₂N₂

SMILES

C1CCN(C1)CCNCC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C13H18Cl2N2/c14-12-4-3-11(9-13(12)15)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2

InChIKey

VVLFUMKYXMNTGR-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 272.08472 Da
Monoisotopic Mass: 3.1
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]+	273.091996	163.7
[M+Na]+	295.073938	170.6
[M-H]-	271.077444	167.2
[M+NH4]+	290.118543	181.2
[M+K]+	311.047878	164.0
[M+H-H2O]+	255.081980	156.5
[M+HCOO]-	317.082921	175.9
[M+CH3COO]-	331.098571	197.6
[M+Na-2H]-	293.059386	164.9
[M]+	272.08417142	163.7
[M]-	272.08526858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe