CID 42553

Sequifenadine

Structural Information

Molecular Formula

C₂₂H₂₇NO

SMILES

CC1=CC=CC=C1C(C2CN3CCC2CC3)(C4=CC=CC=C4C)O

InChI

InChI=1S/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3

InChIKey

OXDOWGVJMITMJL-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 54
Patents: 321.20926 Da
Monoisotopic Mass: 4.1
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]+	322.216536	179.0
[M+Na]+	344.198478	181.4
[M-H]-	320.201984	178.6
[M+NH4]+	339.243083	195.1
[M+K]+	360.172418	175.8
[M+H-H2O]+	304.206520	170.3
[M+HCOO]-	366.207461	185.1
[M+CH3COO]-	380.223111	186.0
[M+Na-2H]-	342.183926	187.0
[M]+	321.20871142	177.5
[M]-	321.20980858	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe