CID 54705442

Schembl14129872

Structural Information

Molecular Formula

C₁₇H₁₅ClN₂O₃

SMILES

CCC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C17H15ClN2O3/c1-2-12-10-19-6-7-20(9-11-4-3-5-13(18)8-11)17(23)14(19)16(22)15(12)21/h3-8,10,22H,2,9H2,1H3

InChIKey

QRCKTVPMCUVNFF-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-7-ethyl-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 330.07712 Da
Monoisotopic Mass: 3.1
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]+	331.084396	173.5
[M+Na]+	353.066338	186.1
[M-H]-	329.069844	178.2
[M+NH4]+	348.110943	186.6
[M+K]+	369.040278	178.9
[M+H-H2O]+	313.074380	164.9
[M+HCOO]-	375.075321	188.5
[M+CH3COO]-	389.090971	207.3
[M+Na-2H]-	351.051786	177.7
[M]+	330.07657142	178.8
[M]-	330.07766858	178.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe