CID 43220319

Monoamine derivative 3

Structural Information

Molecular Formula

C₁₇H₂₁N

SMILES

CC1=C(C=C(C=C1)CNCCC2=CC=CC=C2)C

InChI

InChI=1S/C17H21N/c1-14-8-9-17(12-15(14)2)13-18-11-10-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3

InChIKey

XXTJZYJWHSDDJG-UHFFFAOYSA-N

Compound name

N-[(3,4-dimethylphenyl)methyl]-2-phenylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 239.1674 Da
Monoisotopic Mass: 4.0
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]+	240.174676	156.9
[M+Na]+	262.156618	163.4
[M-H]-	238.160124	163.4
[M+NH4]+	257.201223	174.5
[M+K]+	278.130558	158.6
[M+H-H2O]+	222.164660	149.2
[M+HCOO]-	284.165601	181.4
[M+CH3COO]-	298.181251	198.2
[M+Na-2H]-	260.142066	162.4
[M]+	239.16685142	157.2
[M]-	239.16794858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe