CID 3016591

51072-35-6

Structural Information

Molecular Formula

C₁₇H₂₁NO

SMILES

COC1=CC=C(C=C1)CC2=NCCC3=C2CCCC3

InChI

InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3

InChIKey

IYZRINJHKVQAQC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 255.16231 Da
Monoisotopic Mass: 3.0
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]+	256.169586	160.3
[M+Na]+	278.151528	165.7
[M-H]-	254.155034	165.3
[M+NH4]+	273.196133	176.6
[M+K]+	294.125468	161.2
[M+H-H2O]+	238.159570	151.3
[M+HCOO]-	300.160511	178.0
[M+CH3COO]-	314.176161	171.0
[M+Na-2H]-	276.136976	165.3
[M]+	255.16176142	157.3
[M]-	255.16285858	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe