CID 68708

Floxacrine

Structural Information

Molecular Formula

C₂₀H₁₃ClF₃NO₃

SMILES

C1C(CC(=O)C2=C1N(C3=C(C2=O)C=C(C=C3)Cl)O)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H13ClF3NO3/c21-13-5-6-15-14(9-13)19(27)18-16(25(15)28)7-11(8-17(18)26)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2

InChIKey

AWHZKKVSUJJVNL-UHFFFAOYSA-N

Compound name

7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 14
References: 100
Patents: 407.05362 Da
Monoisotopic Mass: 3.5
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]+	408.060896	191.5
[M+Na]+	430.042838	203.6
[M-H]-	406.046344	194.0
[M+NH4]+	425.087443	203.6
[M+K]+	446.016778	195.2
[M+H-H2O]+	390.050880	180.7
[M+HCOO]-	452.051821	198.7
[M+CH3COO]-	466.067471	200.6
[M+Na-2H]-	428.028286	193.6
[M]+	407.05307142	190.3
[M]-	407.05416858	190.3

Literature stripe

literature stripe

Patent stripe

patents stripe