CID 3045202

2-(beta-phenethyl)-1,2,3,4,6,7,12,12a-octahydropyrazino(2,1-b)(3)benzazepine 2hcl

Structural Information

Molecular Formula
C21H26N2
SMILES
C1CN2CCN(CC2CC3=CC=CC=C31)CCC4=CC=CC=C4
InChI
InChI=1S/C21H26N2/c1-2-6-18(7-3-1)10-12-22-14-15-23-13-11-19-8-4-5-9-20(19)16-21(23)17-22/h1-9,21H,10-17H2
InChIKey
NJPQWQLGZJQYBO-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)-3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.2096 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.21688 175.2
[M+Na]+ 329.19882 178.7
[M-H]- 305.20232 180.0
[M+NH4]+ 324.24342 187.9
[M+K]+ 345.17276 175.6
[M+H-H2O]+ 289.20686 165.6
[M+HCOO]- 351.20780 188.0
[M+CH3COO]- 365.22345 183.2
[M+Na-2H]- 327.18427 179.3
[M]+ 306.20905 167.2
[M]- 306.21015 167.2
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.