CID 2755902

2-(benzylamino)naphthalene-1,4-dione

Structural Information

Molecular Formula

C₁₇H₁₃NO₂

SMILES

C1=CC=C(C=C1)CNC2=CC(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)17(20)14-9-5-4-8-13(14)16/h1-10,18H,11H2

InChIKey

DCPOAJXJBIMQSU-UHFFFAOYSA-N

Compound name

2-(benzylamino)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 14
Patents: 263.09464 Da
Monoisotopic Mass: 3.2
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]+	264.10192	157.4
[M+Na]+	286.08386	165.4
[M-H]-	262.08736	165.1
[M+NH4]+	281.12846	174.6
[M+K]+	302.05780	160.3
[M+H-H2O]+	246.09190	149.3
[M+HCOO]-	308.09284	180.9
[M+CH3COO]-	322.10849	169.8
[M+Na-2H]-	284.06931	164.3
[M]+	263.09409	156.7
[M]-	263.09519	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe