CID 3045208

3-gamma-(p-fluorobenzoyl)propyl-1,2,3,4,4a,5,6,11-octahydropyrazino(1,2-b)(2)benzazepine 2hcl

Structural Information

Molecular Formula
C23H27FN2O
SMILES
C1CC2=CC=CC=C2CN3C1CN(CC3)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H27FN2O/c24-21-10-7-19(8-11-21)23(27)6-3-13-25-14-15-26-16-20-5-2-1-4-18(20)9-12-22(26)17-25/h1-2,4-5,7-8,10-11,22H,3,6,9,12-17H2
InChIKey
IBTSQHBELDEDLW-UHFFFAOYSA-N
Compound name
4-(2,4,4a,5,6,11-hexahydro-1H-pyrazino[1,2-b][2]benzazepin-3-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21803 187.7
[M+Na]+ 389.19997 191.2
[M-H]- 365.20347 191.4
[M+NH4]+ 384.24457 198.1
[M+K]+ 405.17391 188.2
[M+H-H2O]+ 349.20801 177.2
[M+HCOO]- 411.20895 198.3
[M+CH3COO]- 425.22460 194.6
[M+Na-2H]- 387.18542 188.8
[M]+ 366.21020 180.0
[M]- 366.21130 180.0
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

No patent data available for this compound.