CID 54683400

Schembl14129874

Structural Information

Molecular Formula
C16H11ClN2O5
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)C(=O)O
InChI
InChI=1S/C16H11ClN2O5/c17-10-3-1-2-9(6-10)7-19-5-4-18-8-11(16(23)24)13(20)14(21)12(18)15(19)22/h1-6,8,21H,7H2,(H,23,24)
InChIKey
PAAACYFGOCRRHX-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

346.03564 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.042916 172.2
[M+Na]+ 369.024858 184.3
[M-H]- 345.028364 176.0
[M+NH4]+ 364.069463 183.6
[M+K]+ 384.998798 178.1
[M+H-H2O]+ 329.032900 164.2
[M+HCOO]- 391.033841 185.7
[M+CH3COO]- 405.049491 206.9
[M+Na-2H]- 367.010306 175.9
[M]+ 346.03509142 177.1
[M]- 346.03618858 177.1
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