CID 51613

72512-00-6

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

COC1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)C(CN2)O

InChI

InChI=1S/C16H17NO3/c1-20-12-5-2-10(3-6-12)16-13-7-4-11(18)8-14(13)15(19)9-17-16/h2-8,15-19H,9H2,1H3

InChIKey

DVQHCBGOTACKAX-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.12085 Da
Monoisotopic Mass: 1.5
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]+	272.128126	161.8
[M+Na]+	294.110068	169.1
[M-H]-	270.113574	164.2
[M+NH4]+	289.154673	175.9
[M+K]+	310.084008	163.5
[M+H-H2O]+	254.118110	154.2
[M+HCOO]-	316.119051	177.1
[M+CH3COO]-	330.134701	172.0
[M+Na-2H]-	292.095516	165.9
[M]+	271.12030142	158.4
[M]-	271.12139858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.