CID 65608

Demelverine

Structural Information

Molecular Formula

C₁₇H₂₁N

SMILES

CN(CCC1=CC=CC=C1)CCC2=CC=CC=C2

InChI

InChI=1S/C17H21N/c1-18(14-12-16-8-4-2-5-9-16)15-13-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3

InChIKey

XVWQQNARVMHZBP-UHFFFAOYSA-N

Compound name

N-methyl-2-phenyl-N-(2-phenylethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 115
Patents: 239.1674 Da
Monoisotopic Mass: 4.2
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]+	240.17468	157.7
[M+Na]+	262.15662	162.2
[M-H]-	238.16012	164.7
[M+NH4]+	257.20122	175.1
[M+K]+	278.13056	158.8
[M+H-H2O]+	222.16466	149.2
[M+HCOO]-	284.16560	182.5
[M+CH3COO]-	298.18125	199.4
[M+Na-2H]-	260.14207	163.7
[M]+	239.16685	158.2
[M]-	239.16795	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe