CID 56591

93203-05-5

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CN1CC(C2=C(C1C3=CC=CC=C3O)C=CC(=C2)O)O

InChI

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

InChIKey

UXRXBCHVVJVXTP-UHFFFAOYSA-N

Compound name

1-(2-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.12085 Da
Monoisotopic Mass: 1.7
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	162.3
[M+Na]+	294.110068	170.4
[M-H]-	270.113574	165.0
[M+NH4]+	289.154673	176.7
[M+K]+	310.084008	165.0
[M+H-H2O]+	254.118110	154.8
[M+HCOO]-	316.119051	177.5
[M+CH3COO]-	330.134701	172.7
[M+Na-2H]-	292.095516	165.6
[M]+	271.12030142	159.3
[M]-	271.12139858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.