CID 54705304

Schembl14129803

Structural Information

Molecular Formula
C18H16BrClN2O3
SMILES
CC(C)C1=CN(C(=O)C2=C(C(=O)C(=CN12)Br)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H16BrClN2O3/c1-10(2)14-9-21(7-11-4-3-5-12(20)6-11)18(25)15-17(24)16(23)13(19)8-22(14)15/h3-6,8-10,24H,7H2,1-2H3
InChIKey
SFWXRIGWQZSZEE-UHFFFAOYSA-N
Compound name
7-bromo-2-[(3-chlorophenyl)methyl]-9-hydroxy-4-propan-2-ylpyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

422.00327 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.01055 183.3
[M+Na]+ 444.99249 198.0
[M-H]- 420.99599 190.5
[M+NH4]+ 440.03709 196.8
[M+K]+ 460.96643 183.8
[M+H-H2O]+ 405.00053 181.5
[M+HCOO]- 467.00147 194.9
[M+CH3COO]- 481.01712 220.1
[M+Na-2H]- 442.97794 186.5
[M]+ 422.00272 207.0
[M]- 422.00382 207.0
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

No patent data available for this compound.