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
1
Annotation Hits

0
References

34
Patents

346.16928 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17656 182.1
[M+Na]+ 369.15850 188.3
[M-H]- 345.16200 186.2
[M+NH4]+ 364.20310 196.4
[M+K]+ 385.13244 183.4
[M+H-H2O]+ 329.16654 172.3
[M+HCOO]- 391.16748 196.1
[M+CH3COO]- 405.18313 211.6
[M+Na-2H]- 367.14395 179.4
[M]+ 346.16873 178.1
[M]- 346.16983 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe