CID 54683376

Schembl4330671

Structural Information

Molecular Formula
C22H15ClFN3O4
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)NC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H15ClFN3O4/c23-15-3-1-2-13(10-15)11-27-9-8-26-12-17(19(28)20(29)18(26)22(27)31)25-21(30)14-4-6-16(24)7-5-14/h1-10,12,29H,11H2,(H,25,30)
InChIKey
PERLMSOUHSZEHS-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

439.07352 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.08080 200.6
[M+Na]+ 462.06274 211.7
[M-H]- 438.06624 207.0
[M+NH4]+ 457.10734 208.0
[M+K]+ 478.03668 203.7
[M+H-H2O]+ 422.07078 188.8
[M+HCOO]- 484.07172 214.2
[M+CH3COO]- 498.08737 209.5
[M+Na-2H]- 460.04819 202.9
[M]+ 439.07297 204.0
[M]- 439.07407 204.0
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