CID 4768

Phenoxybenzamine

Structural Information

Molecular Formula

C₁₈H₂₂ClNO

SMILES

CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2

InChI

InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3

InChIKey

QZVCTJOXCFMACW-UHFFFAOYSA-N

Compound name

N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 5246
References: 18054
Patents: 303.13898 Da
Monoisotopic Mass: 4.4
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]+	304.146256	172.9
[M+Na]+	326.128198	177.5
[M-H]-	302.131704	179.6
[M+NH4]+	321.172803	188.5
[M+K]+	342.102138	173.0
[M+H-H2O]+	286.136240	164.7
[M+HCOO]-	348.137181	192.1
[M+CH3COO]-	362.152831	208.8
[M+Na-2H]-	324.113646	176.6
[M]+	303.13843142	177.0
[M]-	303.13952858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe