CID 54683483

Schembl4320625

Structural Information

Molecular Formula
C16H11ClN2O4
SMILES
C1=CC(=CC(=C1)Cl)CN2C=C(N3C=CC(=O)C(=C3C2=O)O)C=O
InChI
InChI=1S/C16H11ClN2O4/c17-11-3-1-2-10(6-11)7-18-8-12(9-20)19-5-4-13(21)15(22)14(19)16(18)23/h1-6,8-9,22H,7H2
InChIKey
FQWQXVWNRHEOHA-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

330.04074 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04802 170.4
[M+Na]+ 353.02996 183.6
[M-H]- 329.03346 175.4
[M+NH4]+ 348.07456 183.4
[M+K]+ 369.00390 176.7
[M+H-H2O]+ 313.03800 161.9
[M+HCOO]- 375.03894 186.2
[M+CH3COO]- 389.05459 205.9
[M+Na-2H]- 351.01541 175.4
[M]+ 330.04019 176.2
[M]- 330.04129 176.2
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