CID 369853

Nsc642050

Structural Information

Molecular Formula

C₂₀H₁₆ClNO₆

SMILES

CC1(CC(=O)C(C(=O)C1)C(=O)C(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl)C

InChI

InChI=1S/C20H16ClNO6/c1-20(2)7-11(23)13(12(24)8-20)18(27)19(28)22-15-14(21)16(25)9-5-3-4-6-10(9)17(15)26/h3-6,13H,7-8H2,1-2H3,(H,22,28)

InChIKey

YEOQJIQIIMGULX-UHFFFAOYSA-N

Compound name

N-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 401.06662 Da
Monoisotopic Mass: 2.4
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]+	402.073896	183.3
[M+Na]+	424.055838	192.3
[M-H]-	400.059344	191.1
[M+NH4]+	419.100443	198.0
[M+K]+	440.029778	188.0
[M+H-H2O]+	384.063880	177.6
[M+HCOO]-	446.064821	196.4
[M+CH3COO]-	460.080471	225.8
[M+Na-2H]-	422.041286	183.0
[M]+	401.06607142	185.8
[M]-	401.06716858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.