CID 14556108

94006-09-4

Structural Information

Molecular Formula

C₁₆H₂₁NO

SMILES

C1CCC2=C(C1)CCNC2CC3=CC=C(C=C3)O

InChI

InChI=1S/C16H21NO/c18-14-7-5-12(6-8-14)11-16-15-4-2-1-3-13(15)9-10-17-16/h5-8,16-18H,1-4,9-11H2

InChIKey

FLPQWEDKJCCQKB-UHFFFAOYSA-N

Compound name

4-(1,2,3,4,5,6,7,8-octahydroisoquinolin-1-ylmethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 243.16231 Da
Monoisotopic Mass: 2.6
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]+	244.16959	157.4
[M+Na]+	266.15153	161.4
[M-H]-	242.15503	159.5
[M+NH4]+	261.19613	172.7
[M+K]+	282.12547	155.7
[M+H-H2O]+	226.15957	149.4
[M+HCOO]-	288.16051	171.0
[M+CH3COO]-	302.17616	166.7
[M+Na-2H]-	264.13698	161.2
[M]+	243.16176	149.2
[M]-	243.16286	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe