CID 312577

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

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CCNC1=CC(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO2/c1-2-13-10-7-11(14)8-5-3-4-6-9(8)12(10)15/h3-7,13H,2H2,1H3

InChIKey

NOXOPRHUVGLIBX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 201.07898 Da
Monoisotopic Mass: 2.3
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]+	202.08626	139.9
[M+Na]+	224.06820	148.9
[M-H]-	200.07170	145.0
[M+NH4]+	219.11280	160.3
[M+K]+	240.04214	145.6
[M+H-H2O]+	184.07624	133.9
[M+HCOO]-	246.07718	163.8
[M+CH3COO]-	260.09283	188.8
[M+Na-2H]-	222.05365	147.2
[M]+	201.07843	140.2
[M]-	201.07953	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe