CID 3045212

3,4,6,11,12,12a-hexahydro-alpha-phenylpyrazino(1,2-b)(2)benzazepine-2-(1h)-ethanol 2hcl

Structural Information

Molecular Formula
C21H26N2O
SMILES
C1CC2=CC=CC=C2CN3C1CN(CC3)CC(C4=CC=CC=C4)O
InChI
InChI=1S/C21H26N2O/c24-21(18-7-2-1-3-8-18)16-22-12-13-23-14-19-9-5-4-6-17(19)10-11-20(23)15-22/h1-9,20-21,24H,10-16H2
InChIKey
BVJSLEKMLGHBEX-UHFFFAOYSA-N
Compound name
2-(2,4,4a,5,6,11-hexahydro-1H-pyrazino[1,2-b][2]benzazepin-3-yl)-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2045 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21178 177.6
[M+Na]+ 345.19372 180.3
[M-H]- 321.19722 181.4
[M+NH4]+ 340.23832 189.0
[M+K]+ 361.16766 178.0
[M+H-H2O]+ 305.20176 168.5
[M+HCOO]- 367.20270 188.3
[M+CH3COO]- 381.21835 184.9
[M+Na-2H]- 343.17917 180.6
[M]+ 322.20395 168.8
[M]- 322.20505 168.8
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.