CID 55748

Mitoflaxone

Structural Information

Molecular Formula
C17H12O4
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC(=C3O2)CC(=O)O
InChI
InChI=1S/C17H12O4/c18-14-10-15(11-5-2-1-3-6-11)21-17-12(9-16(19)20)7-4-8-13(14)17/h1-8,10H,9H2,(H,19,20)
InChIKey
TZZNWMJZDWYJAZ-UHFFFAOYSA-N
Compound name
2-(4-oxo-2-phenylchromen-8-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

225
References

1182
Patents

280.07355 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.080826 160.3
[M+Na]+ 303.062768 169.4
[M-H]- 279.066274 168.0
[M+NH4]+ 298.107373 175.1
[M+K]+ 319.036708 166.2
[M+H-H2O]+ 263.070810 152.5
[M+HCOO]- 325.071751 181.2
[M+CH3COO]- 339.087401 197.7
[M+Na-2H]- 301.048216 166.9
[M]+ 280.07300142 162.8
[M]- 280.07409858 162.8
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