CID 11210440

Chembl234461

Structural Information

Molecular Formula

C₁₆H₁₇BrClNO

SMILES

CN(C)CC1=C(C=CC(=C1)Br)OCC2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H17BrClNO/c1-19(2)10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9H,10-11H2,1-2H3

InChIKey

GNJMHFOKSMUCQM-UHFFFAOYSA-N

Compound name

1-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 353.0182 Da
Monoisotopic Mass: 4.5
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]+	354.02548	172.4
[M+Na]+	376.00742	183.8
[M-H]-	352.01092	182.6
[M+NH4]+	371.05202	190.7
[M+K]+	391.98136	170.9
[M+H-H2O]+	336.01546	171.0
[M+HCOO]-	398.01640	190.6
[M+CH3COO]-	412.03205	213.6
[M+Na-2H]-	373.99287	177.1
[M]+	353.01765	195.7
[M]-	353.01875	195.7

Literature stripe

literature stripe

Patent stripe

patents stripe