CID 48387

66928-81-2

Structural Information

Molecular Formula

C₂₂H₂₇NO₂

SMILES

CN1CCCCCC1COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C22H27NO2/c1-23-16-10-4-9-15-20(23)17-25-22(24)21(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,20-21H,4,9-10,15-17H2,1H3

InChIKey

FYFTWKQHJBLPBQ-UHFFFAOYSA-N

Compound name

(1-methylazepan-2-yl)methyl 2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.2042 Da
Monoisotopic Mass: 4.7
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]+	338.211476	181.5
[M+Na]+	360.193418	182.2
[M-H]-	336.196924	188.8
[M+NH4]+	355.238023	191.7
[M+K]+	376.167358	182.7
[M+H-H2O]+	320.201460	172.5
[M+HCOO]-	382.202401	197.0
[M+CH3COO]-	396.218051	210.9
[M+Na-2H]-	358.178866	181.4
[M]+	337.20365142	175.1
[M]-	337.20474858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.