CID 3045204

58350-16-6

Structural Information

Molecular Formula
C21H26N2O
SMILES
C1CN2CCN(CC2C(C3=CC=CC=C31)C4=CC=CC=C4)CCO
InChI
InChI=1S/C21H26N2O/c24-15-14-22-12-13-23-11-10-17-6-4-5-9-19(17)21(20(23)16-22)18-7-2-1-3-8-18/h1-9,20-21,24H,10-16H2
InChIKey
RMUQXUMNGOAGPB-UHFFFAOYSA-N
Compound name
2-(12-phenyl-3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)ethanol
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]+ 323.211776 179.0
[M+Na]+ 345.193718 182.8
[M-H]- 321.197224 183.0
[M+NH4]+ 340.238323 190.7
[M+K]+ 361.167658 180.0
[M+H-H2O]+ 305.201760 169.8
[M+HCOO]- 367.202701 190.6
[M+CH3COO]- 381.218351 186.6
[M+Na-2H]- 343.179166 182.2
[M]+ 322.20395142 171.1
[M]- 322.20504858 171.1
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

No patent data available for this compound.