CID 3045200

2-gamma-(p-fluorobenzoyl)propyl-1,2,4,6,7,12,12a-octahydropyrazino(2,1-b)(3)benzazepine 2hcl

Structural Information

Molecular Formula

C₂₃H₂₇FN₂O

SMILES

C1CN2CCN(CC2CC3=CC=CC=C31)CCCC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H27FN2O/c24-21-9-7-19(8-10-21)23(27)6-3-12-25-14-15-26-13-11-18-4-1-2-5-20(18)16-22(26)17-25/h1-2,4-5,7-10,22H,3,6,11-17H2

InChIKey

JQUVBVWUPPEJBD-UHFFFAOYSA-N

Compound name

4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 366.21075 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]+	367.218026	187.7
[M+Na]+	389.199968	191.2
[M-H]-	365.203474	191.4
[M+NH4]+	384.244573	198.1
[M+K]+	405.173908	188.2
[M+H-H2O]+	349.208010	177.2
[M+HCOO]-	411.208951	198.3
[M+CH3COO]-	425.224601	194.6
[M+Na-2H]-	387.185416	188.8
[M]+	366.21020142	180.0
[M]-	366.21129858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.