CID 5702960

13640-50-1

Structural Information

Molecular Formula

C₁₆H₁₃NO

SMILES

C1C/C(=C\C2=CC=CC=N2)/C(=O)C3=CC=CC=C31

InChI

InChI=1S/C16H13NO/c18-16-13(11-14-6-3-4-10-17-14)9-8-12-5-1-2-7-15(12)16/h1-7,10-11H,8-9H2/b13-11+

InChIKey

ZXFHIHFMBOWHPB-ACCUITESSA-N

Compound name

(2E)-2-(pyridin-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 235.09972 Da
Monoisotopic Mass: 3.1
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]+	236.106996	152.3
[M+Na]+	258.088938	159.9
[M-H]-	234.092444	158.1
[M+NH4]+	253.133543	169.4
[M+K]+	274.062878	154.3
[M+H-H2O]+	218.096980	143.7
[M+HCOO]-	280.097921	172.2
[M+CH3COO]-	294.113571	164.2
[M+Na-2H]-	256.074386	159.0
[M]+	235.09917142	149.0
[M]-	235.10026858	149.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.