CID 54683354

Schembl4323166

Structural Information

Molecular Formula
C22H21ClN2O5
SMILES
C1CCC(CC1)OC(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H21ClN2O5/c23-15-6-4-5-14(11-15)12-25-10-9-24-13-17(19(26)20(27)18(24)21(25)28)22(29)30-16-7-2-1-3-8-16/h4-6,9-11,13,16,27H,1-3,7-8,12H2
InChIKey
RAPIIJAMJFMREE-UHFFFAOYSA-N
Compound name
cyclohexyl 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

428.1139 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12118 197.9
[M+Na]+ 451.10312 205.8
[M-H]- 427.10662 204.2
[M+NH4]+ 446.14772 205.6
[M+K]+ 467.07706 199.5
[M+H-H2O]+ 411.11116 187.1
[M+HCOO]- 473.11210 207.6
[M+CH3COO]- 487.12775 206.1
[M+Na-2H]- 449.08857 198.3
[M]+ 428.11335 199.6
[M]- 428.11445 199.6
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