CID 54705411

Schembl4325510

Structural Information

Molecular Formula
C20H20ClN3O4
SMILES
CC(C)(C)C(=O)NC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C20H20ClN3O4/c1-20(2,3)19(28)22-14-11-23-7-8-24(10-12-5-4-6-13(21)9-12)18(27)15(23)17(26)16(14)25/h4-9,11,26H,10H2,1-3H3,(H,22,28)
InChIKey
CUZQVSGKBHUBKN-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

401.11423 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12151 193.9
[M+Na]+ 424.10345 204.4
[M-H]- 400.10695 198.6
[M+NH4]+ 419.14805 203.7
[M+K]+ 440.07739 198.1
[M+H-H2O]+ 384.11149 185.3
[M+HCOO]- 446.11243 206.7
[M+CH3COO]- 460.12808 223.0
[M+Na-2H]- 422.08890 197.3
[M]+ 401.11368 199.2
[M]- 401.11478 199.2
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