CID 14418

Butyrophenone, 4'-fluoro-4-(9-methyl-3,9-diazaspiro(5.5)undec-3-yl)-, dihydrochloride

Structural Information

Molecular Formula

C₂₀H₂₉FN₂O

SMILES

CN1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H29FN2O/c1-22-13-8-20(9-14-22)10-15-23(16-11-20)12-2-3-19(24)17-4-6-18(21)7-5-17/h4-7H,2-3,8-16H2,1H3

InChIKey

PIKASDUGSGWPID-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.22638 Da
Monoisotopic Mass: 3.2
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]+	333.233656	184.2
[M+Na]+	355.215598	186.8
[M-H]-	331.219104	186.6
[M+NH4]+	350.260203	196.6
[M+K]+	371.189538	181.7
[M+H-H2O]+	315.223640	172.5
[M+HCOO]-	377.224581	194.7
[M+CH3COO]-	391.240231	210.1
[M+Na-2H]-	353.201046	183.5
[M]+	332.22583142	175.7
[M]-	332.22692858	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.