CID 54705340

Schembl13892468

Structural Information

Molecular Formula
C15H12BrClN2O4
SMILES
C1C(N(C(=O)C2=C(C(=O)C(=CN21)Br)O)CC3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C15H12BrClN2O4/c16-10-6-18-7-11(20)19(5-8-2-1-3-9(17)4-8)15(23)12(18)14(22)13(10)21/h1-4,6,11,20,22H,5,7H2
InChIKey
DVLXHRWEPRYOGG-UHFFFAOYSA-N
Compound name
7-bromo-2-[(3-chlorophenyl)methyl]-3,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

397.9669 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.97418 175.7
[M+Na]+ 420.95612 189.5
[M-H]- 396.95962 181.4
[M+NH4]+ 416.00072 189.3
[M+K]+ 436.93006 175.5
[M+H-H2O]+ 380.96416 174.5
[M+HCOO]- 442.96510 185.3
[M+CH3COO]- 456.98075 211.7
[M+Na-2H]- 418.94157 179.4
[M]+ 397.96635 196.0
[M]- 397.96745 196.0
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