CID 416247

Norbelladine

Structural Information

Molecular Formula

C₁₅H₁₇NO₃

SMILES

C1=CC(=CC=C1CCNCC2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2

InChIKey

YJYUDTAJVLORNV-UHFFFAOYSA-N

Compound name

4-[[2-(4-hydroxyphenyl)ethylamino]methyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 26
Patents: 259.12085 Da
Monoisotopic Mass: 2.2
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]+	260.128126	158.3
[M+Na]+	282.110068	164.8
[M-H]-	258.113574	161.3
[M+NH4]+	277.154673	172.9
[M+K]+	298.084008	159.9
[M+H-H2O]+	242.118110	151.2
[M+HCOO]-	304.119051	179.4
[M+CH3COO]-	318.134701	192.4
[M+Na-2H]-	280.095516	162.7
[M]+	259.12030142	156.9
[M]-	259.12139858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe