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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08440 173.5
[M+Na]+ 353.06634 186.1
[M-H]- 329.06984 178.2
[M+NH4]+ 348.11094 186.6
[M+K]+ 369.04028 178.9
[M+H-H2O]+ 313.07438 164.9
[M+HCOO]- 375.07532 188.5
[M+CH3COO]- 389.09097 207.3
[M+Na-2H]- 351.05179 177.7
[M]+ 330.07657 178.8
[M]- 330.07767 178.8
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

patents stripe