CID 3549429

68360-23-6

Structural Information

Molecular Formula

C₁₇H₁₇NO₂

SMILES

COC1=C(C=C2CCN=CC2=C1)OCC3=CC=CC=C3

InChI

InChI=1S/C17H17NO2/c1-19-16-10-15-11-18-8-7-14(15)9-17(16)20-12-13-5-3-2-4-6-13/h2-6,9-11H,7-8,12H2,1H3

InChIKey

ZIRDRQBTZSUXQD-UHFFFAOYSA-N

Compound name

7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 267.12592 Da
Monoisotopic Mass: 2.8
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]+	268.13320	161.1
[M+Na]+	290.11514	168.5
[M-H]-	266.11864	166.9
[M+NH4]+	285.15974	176.9
[M+K]+	306.08908	164.2
[M+H-H2O]+	250.12318	151.9
[M+HCOO]-	312.12412	181.8
[M+CH3COO]-	326.13977	172.8
[M+Na-2H]-	288.10059	168.2
[M]+	267.12537	162.4
[M]-	267.12647	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe