CID 71117

Roxoperone

Structural Information

Molecular Formula

C₁₉H₂₃FN₂O₃

SMILES

CN1C(=O)CC2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C19H23FN2O3/c1-21-17(24)13-19(18(21)25)8-11-22(12-9-19)10-2-3-16(23)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3

InChIKey

YJPFLFAWBYRCEH-UHFFFAOYSA-N

Compound name

8-[4-(4-fluorophenyl)-4-oxobutyl]-2-methyl-2,8-diazaspiro[4.5]decane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 49
Patents: 346.16928 Da
Monoisotopic Mass: 1.3
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]+	347.176556	182.1
[M+Na]+	369.158498	188.3
[M-H]-	345.162004	186.2
[M+NH4]+	364.203103	196.4
[M+K]+	385.132438	183.4
[M+H-H2O]+	329.166540	172.3
[M+HCOO]-	391.167481	196.1
[M+CH3COO]-	405.183131	211.6
[M+Na-2H]-	367.143946	179.4
[M]+	346.16873142	178.1
[M]-	346.16982858	178.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe