CID 6453168

1,2,3,6,7,11b-hexahydro-4h-pyrazino[2,1-a]isoquinolin-4-one

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

C1CN2C(CNCC2=O)C3=CC=CC=C31

InChI

InChI=1S/C12H14N2O/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h1-4,11,13H,5-8H2

InChIKey

GTRDOUXISKJZGL-UHFFFAOYSA-N

Compound name

1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 77
Patents: 202.11061 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.11789	144.1
[M+Na]+	225.09983	150.5
[M-H]-	201.10333	144.3
[M+NH4]+	220.14443	161.6
[M+K]+	241.07377	145.7
[M+H-H2O]+	185.10787	136.1
[M+HCOO]-	247.10881	157.7
[M+CH3COO]-	261.12446	154.6
[M+Na-2H]-	223.08528	151.0
[M]+	202.11006	137.4
[M]-	202.11116	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe