CID 5376586

Xanthoxoline

Structural Information

Molecular Formula

C₁₅H₁₃NO₄

SMILES

COC1=C(C(=C2C(=C1)NC3=CC=CC=C3C2=O)O)OC

InChI

InChI=1S/C15H13NO4/c1-19-11-7-10-12(14(18)15(11)20-2)13(17)8-5-3-4-6-9(8)16-10/h3-7,18H,1-2H3,(H,16,17)

InChIKey

CYPILPIHKOUTNO-UHFFFAOYSA-N

Compound name

1-hydroxy-2,3-dimethoxy-10H-acridin-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 271.08447 Da
Monoisotopic Mass: 3.1
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]+	272.091746	157.4
[M+Na]+	294.073688	169.5
[M-H]-	270.077194	160.4
[M+NH4]+	289.118293	173.9
[M+K]+	310.047628	164.6
[M+H-H2O]+	254.081730	150.2
[M+HCOO]-	316.082671	177.4
[M+CH3COO]-	330.098321	195.8
[M+Na-2H]-	292.059136	165.4
[M]+	271.08392142	162.2
[M]-	271.08501858	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe