CID 124631599

56211-73-5

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

C1=CC=C2C(=C1)[C@@H]([C@@H](C3=CC=CC=C3N2)O)O

InChI

InChI=1S/C14H13NO2/c16-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(13)17/h1-8,13-17H/t13-,14+

InChIKey

HMSCHZCENLAZOX-OKILXGFUSA-N

Compound name

(5S,6R)-6,11-dihydro-5H-benzo[b][1]benzazepine-5,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.09464 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]+	228.101916	147.7
[M+Na]+	250.083858	155.1
[M-H]-	226.087364	149.7
[M+NH4]+	245.128463	164.0
[M+K]+	266.057798	153.8
[M+H-H2O]+	210.091900	142.9
[M+HCOO]-	272.092841	163.3
[M+CH3COO]-	286.108491	158.6
[M+Na-2H]-	248.069306	154.9
[M]+	227.09409142	141.9
[M]-	227.09518858	141.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.