CID 113717

3-(3-phenylpropyl)-2,3,4,4a,5,6-hexahydro-1h-pyrazino(1,2-a)quinoline hydrochloride

Structural Information

Molecular Formula
C21H26N2
SMILES
C1CC2=CC=CC=C2N3C1CN(CC3)CCCC4=CC=CC=C4
InChI
InChI=1S/C21H26N2/c1-2-7-18(8-3-1)9-6-14-22-15-16-23-20(17-22)13-12-19-10-4-5-11-21(19)23/h1-5,7-8,10-11,20H,6,9,12-17H2
InChIKey
RGKRJYHMIDCENJ-UHFFFAOYSA-N
Compound name
3-(3-phenylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

306.2096 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.21688 175.8
[M+Na]+ 329.19882 179.6
[M-H]- 305.20232 179.1
[M+NH4]+ 324.24342 189.0
[M+K]+ 345.17276 172.7
[M+H-H2O]+ 289.20686 164.3
[M+HCOO]- 351.20780 188.5
[M+CH3COO]- 365.22345 183.8
[M+Na-2H]- 327.18427 180.3
[M]+ 306.20905 170.1
[M]- 306.21015 170.1
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