CID 93825

51072-36-7

Structural Information

Molecular Formula

C₁₇H₂₃NO

SMILES

COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2

InChI

InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3

InChIKey

NPEVCJZMQGZNET-UHFFFAOYSA-N

Compound name

1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 112
Patents: 257.17798 Da
Monoisotopic Mass: 2.9
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]+	258.18526	161.8
[M+Na]+	280.16720	165.7
[M-H]-	256.17070	165.1
[M+NH4]+	275.21180	177.2
[M+K]+	296.14114	160.6
[M+H-H2O]+	240.17524	153.1
[M+HCOO]-	302.17618	176.5
[M+CH3COO]-	316.19183	171.3
[M+Na-2H]-	278.15265	165.4
[M]+	257.17743	155.6
[M]-	257.17853	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe