CID 51441

Fludoxopone

Structural Information

Molecular Formula

C₂₁H₂₁FN₂O₃

SMILES

C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C21H21FN2O3/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18/h1-9H,10-15H2

InChIKey

NFYAWNPZCNDDOG-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 44
Patents: 368.15363 Da
Monoisotopic Mass: 3.9
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]+	369.160906	187.6
[M+Na]+	391.142848	194.6
[M-H]-	367.146354	197.3
[M+NH4]+	386.187453	195.4
[M+K]+	407.116788	190.8
[M+H-H2O]+	351.150890	175.7
[M+HCOO]-	413.151831	203.6
[M+CH3COO]-	427.167481	197.1
[M+Na-2H]-	389.128296	187.7
[M]+	368.15308142	186.4
[M]-	368.15417858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe