CID 54683619

Schembl14129957

Structural Information

Molecular Formula
C17H16BrFN2O3
SMILES
CC1(CN(C(=O)C2=C(C(=O)C(=CN21)Br)O)CC3=CC=C(C=C3)F)C
InChI
InChI=1S/C17H16BrFN2O3/c1-17(2)9-20(7-10-3-5-11(19)6-4-10)16(24)13-15(23)14(22)12(18)8-21(13)17/h3-6,8,23H,7,9H2,1-2H3
InChIKey
HPUBKWOFOSKITP-UHFFFAOYSA-N
Compound name
7-bromo-2-[(4-fluorophenyl)methyl]-9-hydroxy-4,4-dimethyl-3H-pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

394.03284 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.04012 179.8
[M+Na]+ 417.02206 193.6
[M-H]- 393.02556 185.6
[M+NH4]+ 412.06666 195.3
[M+K]+ 432.99600 180.6
[M+H-H2O]+ 377.03010 177.2
[M+HCOO]- 439.03104 193.4
[M+CH3COO]- 453.04669 215.8
[M+Na-2H]- 415.00751 183.5
[M]+ 394.03229 198.6
[M]- 394.03339 198.6
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

No patent data available for this compound.