CID 54419

Dtxsid401000659

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

C1C(C2=C(CN1CC3=CC=CC=C3)C=CC(=C2)O)O

InChI

InChI=1S/C16H17NO2/c18-14-7-6-13-10-17(11-16(19)15(13)8-14)9-12-4-2-1-3-5-12/h1-8,16,18-19H,9-11H2

InChIKey

ZIDUVPCAVFIGND-UHFFFAOYSA-N

Compound name

2-benzyl-3,4-dihydro-1H-isoquinoline-4,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 255.12593 Da
Monoisotopic Mass: 1.8
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]+	256.133206	158.2
[M+Na]+	278.115148	165.1
[M-H]-	254.118654	161.5
[M+NH4]+	273.159753	173.4
[M+K]+	294.089088	159.7
[M+H-H2O]+	238.123190	150.2
[M+HCOO]-	300.124131	174.9
[M+CH3COO]-	314.139781	168.8
[M+Na-2H]-	276.100596	163.4
[M]+	255.12538142	154.7
[M]-	255.12647858	154.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.