CID 54683611

Schembl4321994

Structural Information

Molecular Formula
C16H11ClN2O5
SMILES
C1=CC(=CC(=C1)Cl)CN2C=C(N3C=CC(=O)C(=C3C2=O)O)C(=O)O
InChI
InChI=1S/C16H11ClN2O5/c17-10-3-1-2-9(6-10)7-18-8-11(16(23)24)19-5-4-12(20)14(21)13(19)15(18)22/h1-6,8,21H,7H2,(H,23,24)
InChIKey
SIQXSPMJYCTLNU-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

346.03564 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.04292 172.2
[M+Na]+ 369.02486 184.3
[M-H]- 345.02836 176.0
[M+NH4]+ 364.06946 183.6
[M+K]+ 384.99880 178.1
[M+H-H2O]+ 329.03290 164.2
[M+HCOO]- 391.03384 185.7
[M+CH3COO]- 405.04949 206.9
[M+Na-2H]- 367.01031 175.9
[M]+ 346.03509 177.1
[M]- 346.03619 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

No patent data available for this compound.