CID 10105653

Marcanine a

Structural Information

Molecular Formula

C₁₄H₉NO₃

SMILES

CC1=CC(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H9NO3/c1-7-6-10(16)15-12-11(7)13(17)8-4-2-3-5-9(8)14(12)18/h2-6H,1H3,(H,15,16)

InChIKey

GYAHTYNHCVTZOK-UHFFFAOYSA-N

Compound name

4-methyl-1H-benzo[g]quinoline-2,5,10-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 239.05824 Da
Monoisotopic Mass: 1.0
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]+	240.065516	148.2
[M+Na]+	262.047458	160.0
[M-H]-	238.050964	152.0
[M+NH4]+	257.092063	166.5
[M+K]+	278.021398	154.6
[M+H-H2O]+	222.055500	141.3
[M+HCOO]-	284.056441	167.5
[M+CH3COO]-	298.072091	161.3
[M+Na-2H]-	260.032906	155.2
[M]+	239.05769142	148.8
[M]-	239.05878858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe