CID 101553

Benzylephedrine

Structural Information

Molecular Formula

C₁₇H₂₁NO

SMILES

CC(C(C1=CC=CC=C1)O)N(C)CC2=CC=CC=C2

InChI

InChI=1S/C17H21NO/c1-14(17(19)16-11-7-4-8-12-16)18(2)13-15-9-5-3-6-10-15/h3-12,14,17,19H,13H2,1-2H3

InChIKey

KLNGFIBGXXNTLD-UHFFFAOYSA-N

Compound name

2-[benzyl(methyl)amino]-1-phenylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 255.16231 Da
Monoisotopic Mass: 3.2
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]+	256.169586	161.9
[M+Na]+	278.151528	165.4
[M-H]-	254.155034	167.8
[M+NH4]+	273.196133	177.8
[M+K]+	294.125468	162.8
[M+H-H2O]+	238.159570	153.8
[M+HCOO]-	300.160511	183.5
[M+CH3COO]-	314.176161	200.5
[M+Na-2H]-	276.136976	165.0
[M]+	255.16176142	160.8
[M]-	255.16285858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe