CID 54683346

Schembl4321419

Structural Information

Molecular Formula
C21H21ClN2O5
SMILES
CC(C)(C)COC(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H21ClN2O5/c1-21(2,3)12-29-20(28)15-11-23-7-8-24(10-13-5-4-6-14(22)9-13)19(27)16(23)18(26)17(15)25/h4-9,11,26H,10,12H2,1-3H3
InChIKey
VZQYPTLFJXHOJB-UHFFFAOYSA-N
Compound name
2,2-dimethylpropyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

416.1139 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12118 196.1
[M+Na]+ 439.10312 206.8
[M-H]- 415.10662 200.7
[M+NH4]+ 434.14772 205.5
[M+K]+ 455.07706 201.1
[M+H-H2O]+ 399.11116 187.3
[M+HCOO]- 461.11210 207.7
[M+CH3COO]- 475.12775 222.8
[M+Na-2H]- 437.08857 198.6
[M]+ 416.11335 203.8
[M]- 416.11445 203.8
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

No patent data available for this compound.