CID 54683577

Schembl4322318

Structural Information

Molecular Formula
C21H20ClN3O4
SMILES
C1CCC(C1)C(=O)NC2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H20ClN3O4/c22-15-7-3-4-13(10-15)11-25-9-8-24-12-16(18(26)19(27)17(24)21(25)29)23-20(28)14-5-1-2-6-14/h3-4,7-10,12,14,27H,1-2,5-6,11H2,(H,23,28)
InChIKey
QLHUDQPESQKJON-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]cyclopentanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

413.11423 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12151 195.4
[M+Na]+ 436.10345 204.0
[M-H]- 412.10695 202.6
[M+NH4]+ 431.14805 205.6
[M+K]+ 452.07739 196.9
[M+H-H2O]+ 396.11149 185.9
[M+HCOO]- 458.11243 208.7
[M+CH3COO]- 472.12808 204.4
[M+Na-2H]- 434.08890 194.9
[M]+ 413.11368 197.1
[M]- 413.11478 197.1
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