CID 91057

Einecs 245-937-8

Structural Information

Molecular Formula

C₂₂H₂₇NO

SMILES

CC1=C(C(N(CC1)CC2=CC=CC=C2)CC3=CC=C(C=C3)OC)C

InChI

InChI=1S/C22H27NO/c1-17-13-14-23(16-20-7-5-4-6-8-20)22(18(17)2)15-19-9-11-21(24-3)12-10-19/h4-12,22H,13-16H2,1-3H3

InChIKey

FGVXHUJLIAKCEK-UHFFFAOYSA-N

Compound name

1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6-dihydro-2H-pyridine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 321.20926 Da
Monoisotopic Mass: 4.2
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]+	322.216536	180.7
[M+Na]+	344.198478	186.7
[M-H]-	320.201984	188.4
[M+NH4]+	339.243083	193.5
[M+K]+	360.172418	181.1
[M+H-H2O]+	304.206520	170.4
[M+HCOO]-	366.207461	199.6
[M+CH3COO]-	380.223111	211.7
[M+Na-2H]-	342.183926	181.9
[M]+	321.20871142	180.3
[M]-	321.20980858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe