CID 3034326

20804-76-6

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

C1=CC=C2C(=C1)C=CC=C2OCC(CC#N)O

InChI

InChI=1S/C14H13NO2/c15-9-8-12(16)10-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-7,12,16H,8,10H2

InChIKey

ASZJWZSLVVSBAH-UHFFFAOYSA-N

Compound name

3-hydroxy-4-naphthalen-1-yloxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 227.09464 Da
Monoisotopic Mass: 2.3
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	153.7
[M+Na]+	250.083858	163.2
[M-H]-	226.087364	156.0
[M+NH4]+	245.128463	170.2
[M+K]+	266.057798	157.5
[M+H-H2O]+	210.091900	141.1
[M+HCOO]-	272.092841	171.1
[M+CH3COO]-	286.108491	199.9
[M+Na-2H]-	248.069306	159.3
[M]+	227.09409142	149.6
[M]-	227.09518858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe