CID 124075

Casimiroin

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC

InChI

InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

InChIKey

DPXXJCMMMXZVSW-UHFFFAOYSA-N

Compound name

6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 33
Patents: 233.0688 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]+	234.07608	145.9
[M+Na]+	256.05802	157.8
[M-H]-	232.06152	152.5
[M+NH4]+	251.10262	164.5
[M+K]+	272.03196	157.3
[M+H-H2O]+	216.06606	140.0
[M+HCOO]-	278.06700	166.3
[M+CH3COO]-	292.08265	160.5
[M+Na-2H]-	254.04347	153.7
[M]+	233.06825	152.2
[M]-	233.06935	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe