CID 54598063

Chembl3979261

Structural Information

Molecular Formula

C₂₂H₃₀N₂O₂

SMILES

CC1=C(C(=CC=C1)C)OCCCN2CCN(CC2)C3=CC=CC=C3OC

InChI

InChI=1S/C22H30N2O2/c1-18-8-6-9-19(2)22(18)26-17-7-12-23-13-15-24(16-14-23)20-10-4-5-11-21(20)25-3/h4-6,8-11H,7,12-17H2,1-3H3

InChIKey

SVPBRNHKKDLPOM-UHFFFAOYSA-N

Compound name

1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 354.23074 Da
Monoisotopic Mass: 4.6
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]+	355.23802	190.2
[M+Na]+	377.21996	194.9
[M-H]-	353.22346	195.9
[M+NH4]+	372.26456	200.0
[M+K]+	393.19390	189.8
[M+H-H2O]+	337.22800	178.5
[M+HCOO]-	399.22894	206.3
[M+CH3COO]-	413.24459	216.7
[M+Na-2H]-	375.20541	190.3
[M]+	354.23019	190.2
[M]-	354.23129	190.2

Literature stripe

literature stripe

Patent stripe

patents stripe