CID 54683331

Schembl14129911

Structural Information

Molecular Formula
C18H18ClN3O3
SMILES
CC(C)NC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H18ClN3O3/c1-11(2)20-14-10-21-6-7-22(9-12-4-3-5-13(19)8-12)18(25)15(21)17(24)16(14)23/h3-8,10-11,20,24H,9H2,1-2H3
InChIKey
PIZAKOXLTXQSNA-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(propan-2-ylamino)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

359.10367 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11095 181.9
[M+Na]+ 382.09289 192.8
[M-H]- 358.09639 186.5
[M+NH4]+ 377.13749 193.4
[M+K]+ 398.06683 186.0
[M+H-H2O]+ 342.10093 173.1
[M+HCOO]- 404.10187 196.7
[M+CH3COO]- 418.11752 216.3
[M+Na-2H]- 380.07834 185.1
[M]+ 359.10312 186.5
[M]- 359.10422 186.5
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

No patent data available for this compound.