CID 3104910

2-benzoyl-1,2,3,6,7,11b-hexahydro-4h-pyrazino(2,1-a)isoquinolin-4-one

Structural Information

Molecular Formula
C19H18N2O2
SMILES
C1CN2C(CN(CC2=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C41
InChI
InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2
InChIKey
XEYCCEDRIDKXEV-UHFFFAOYSA-N
Compound name
2-benzoyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

33
Patents

306.13684 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14412 171.9
[M+Na]+ 329.12606 177.6
[M-H]- 305.12956 176.2
[M+NH4]+ 324.17066 185.0
[M+K]+ 345.10000 171.9
[M+H-H2O]+ 289.13410 161.2
[M+HCOO]- 351.13504 185.0
[M+CH3COO]- 365.15069 180.9
[M+Na-2H]- 327.11151 175.9
[M]+ 306.13629 166.9
[M]- 306.13739 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe