CID 206388

49803-30-7

Structural Information

Molecular Formula

C₁₆H₁₃NO₂

SMILES

CCN1C=CC(=C2C(=O)C3=CC=CC=C3C2=O)C=C1

InChI

InChI=1S/C16H13NO2/c1-2-17-9-7-11(8-10-17)14-15(18)12-5-3-4-6-13(12)16(14)19/h3-10H,2H2,1H3

InChIKey

XHNFURAQPBTAFS-UHFFFAOYSA-N

Compound name

2-(1-ethylpyridin-4-ylidene)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 251.09464 Da
Monoisotopic Mass: 2.6
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]+	252.10192	156.0
[M+Na]+	274.08386	165.6
[M-H]-	250.08736	162.8
[M+NH4]+	269.12846	174.9
[M+K]+	290.05780	160.2
[M+H-H2O]+	234.09190	148.7
[M+HCOO]-	296.09284	177.1
[M+CH3COO]-	310.10849	194.4
[M+Na-2H]-	272.06931	158.5
[M]+	251.09409	155.2
[M]-	251.09519	155.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.