CID 3346379

14711-41-2

Structural Information

Molecular Formula

C₁₆H₁₅NO

SMILES

C1CC2=CC=CC=C2C(=O)C1CC3=CC=NC=C3

InChI

InChI=1S/C16H15NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-10,14H,5-6,11H2

InChIKey

LQEDVMDTNOBJHU-UHFFFAOYSA-N

Compound name

2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 237.11537 Da
Monoisotopic Mass: 2.9
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]+	238.12265	153.2
[M+Na]+	260.10459	160.4
[M-H]-	236.10809	158.9
[M+NH4]+	255.14919	170.2
[M+K]+	276.07853	155.4
[M+H-H2O]+	220.11263	144.5
[M+HCOO]-	282.11357	172.9
[M+CH3COO]-	296.12922	165.0
[M+Na-2H]-	258.09004	159.9
[M]+	237.11482	150.7
[M]-	237.11592	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe