CID 54705306

Schembl14129845

Structural Information

Molecular Formula
C17H16ClN3O3
SMILES
CCNC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H16ClN3O3/c1-2-19-13-10-20-6-7-21(9-11-4-3-5-12(18)8-11)17(24)14(20)16(23)15(13)22/h3-8,10,19,23H,2,9H2,1H3
InChIKey
LWEGIVWQMKODFW-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-7-(ethylamino)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

345.088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09528 178.0
[M+Na]+ 368.07722 189.7
[M-H]- 344.08072 182.6
[M+NH4]+ 363.12182 190.1
[M+K]+ 384.05116 182.5
[M+H-H2O]+ 328.08526 169.1
[M+HCOO]- 390.08620 194.0
[M+CH3COO]- 404.10185 212.5
[M+Na-2H]- 366.06267 182.8
[M]+ 345.08745 182.7
[M]- 345.08855 182.7
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