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

11
Patents

271.08447 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 158.3
[M+Na]+ 294.07369 174.7
[M+NH4]+ 289.11829 166.2
[M+K]+ 310.04763 167.6
[M-H]- 270.07719 160.4
[M+Na-2H]- 292.05914 164.6
[M]+ 271.08392 161.3
[M]- 271.08502 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe