CID 362096

Benz(a)anthracene-1,4-dione, 7,12-dimethyl-

Structural Information

Molecular Formula

C₂₀H₁₄O₂

SMILES

CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C(=O)C=CC3=O

InChI

InChI=1S/C20H14O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-16-17(21)9-10-18(22)20(16)19/h3-10H,1-2H3

InChIKey

KMZNJHZZPXJOPL-UHFFFAOYSA-N

Compound name

7,12-dimethylbenzo[a]anthracene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.09937 Da
Monoisotopic Mass: 4.7
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]+	287.106646	163.3
[M+Na]+	309.088588	175.6
[M-H]-	285.092094	170.8
[M+NH4]+	304.133193	182.8
[M+K]+	325.062528	169.3
[M+H-H2O]+	269.096630	155.4
[M+HCOO]-	331.097571	183.8
[M+CH3COO]-	345.113221	176.6
[M+Na-2H]-	307.074036	170.5
[M]+	286.09882142	166.6
[M]-	286.09991858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.