CID 54683622

Schembl4316424

Structural Information

Molecular Formula
C18H15ClFN3O4
SMILES
CN(C)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C18H15ClFN3O4/c1-21(2)17(26)11-9-22-5-6-23(18(27)14(22)16(25)15(11)24)8-10-3-4-13(20)12(19)7-10/h3-7,9,25H,8H2,1-2H3
InChIKey
WOJWYCXGWHVPFR-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-N,N-dimethyl-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

391.07352 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08080 185.5
[M+Na]+ 414.06274 197.5
[M-H]- 390.06624 190.6
[M+NH4]+ 409.10734 196.4
[M+K]+ 430.03668 191.9
[M+H-H2O]+ 374.07078 175.7
[M+HCOO]- 436.07172 200.0
[M+CH3COO]- 450.08737 224.4
[M+Na-2H]- 412.04819 187.0
[M]+ 391.07297 191.4
[M]- 391.07407 191.4
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