CID 129198

3-n-(2-fluoroethyl)spiperone

Structural Information

Molecular Formula
C25H29F2N3O2
SMILES
C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCF)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H29F2N3O2/c26-14-18-29-19-30(22-5-2-1-3-6-22)25(24(29)32)12-16-28(17-13-25)15-4-7-23(31)20-8-10-21(27)11-9-20/h1-3,5-6,8-11H,4,7,12-19H2
InChIKey
MNARAEXGMVEFDO-UHFFFAOYSA-N
Compound name
3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

282
Patents

441.22278 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.23006 209.5
[M+Na]+ 464.21200 213.9
[M-H]- 440.21550 213.1
[M+NH4]+ 459.25660 217.6
[M+K]+ 480.18594 206.4
[M+H-H2O]+ 424.22004 195.0
[M+HCOO]- 486.22098 219.6
[M+CH3COO]- 500.23663 215.1
[M+Na-2H]- 462.19745 204.5
[M]+ 441.22223 203.3
[M]- 441.22333 203.3
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