CID 40503

Brn 2161887

Structural Information

Molecular Formula

C₂₀H₂₁NO₃

SMILES

CCN(CC)CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)OC

InChI

InChI=1S/C20H21NO3/c1-4-21(5-2)12-16-17(24-3)11-10-15-18(16)20(23)14-9-7-6-8-13(14)19(15)22/h6-11H,4-5,12H2,1-3H3

InChIKey

CXQKSBSEKCQTQG-UHFFFAOYSA-N

Compound name

1-(diethylaminomethyl)-2-methoxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 323.15213 Da
Monoisotopic Mass: 3.4
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]+	324.159406	175.1
[M+Na]+	346.141348	183.4
[M-H]-	322.144854	181.8
[M+NH4]+	341.185953	192.2
[M+K]+	362.115288	179.8
[M+H-H2O]+	306.149390	167.0
[M+HCOO]-	368.150331	196.4
[M+CH3COO]-	382.165981	218.7
[M+Na-2H]-	344.126796	179.0
[M]+	323.15158142	180.1
[M]-	323.15267858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe