CID 3016094

39572-18-4

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

CC(=O)C1=CC=C(C=C1)OC2=CN=CC=C2

InChI

InChI=1S/C13H11NO2/c1-10(15)11-4-6-12(7-5-11)16-13-3-2-8-14-9-13/h2-9H,1H3

InChIKey

CLOBDYGKUVCMRD-UHFFFAOYSA-N

Compound name

1-(4-pyridin-3-yloxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 213.07898 Da
Monoisotopic Mass: 2.1
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]+	214.086256	145.1
[M+Na]+	236.068198	153.0
[M-H]-	212.071704	150.6
[M+NH4]+	231.112803	162.0
[M+K]+	252.042138	150.1
[M+H-H2O]+	196.076240	137.0
[M+HCOO]-	258.077181	168.1
[M+CH3COO]-	272.092831	186.9
[M+Na-2H]-	234.053646	151.9
[M]+	213.07843142	146.2
[M]-	213.07952858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe