CID 54683348

Schembl4323152

Structural Information

Molecular Formula
C18H14ClN3O6
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)C(=O)NCC(=O)O
InChI
InChI=1S/C18H14ClN3O6/c19-11-3-1-2-10(6-11)8-22-5-4-21-9-12(17(27)20-7-13(23)24)15(25)16(26)14(21)18(22)28/h1-6,9,26H,7-8H2,(H,20,27)(H,23,24)
InChIKey
CXFCDBCMQSUBIC-UHFFFAOYSA-N
Compound name
2-[[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

403.0571 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06438 185.9
[M+Na]+ 426.04632 195.8
[M-H]- 402.04982 189.5
[M+NH4]+ 421.09092 194.4
[M+K]+ 442.02026 190.3
[M+H-H2O]+ 386.05436 177.4
[M+HCOO]- 448.05530 199.2
[M+CH3COO]- 462.07095 220.2
[M+Na-2H]- 424.03177 188.4
[M]+ 403.05655 191.0
[M]- 403.05765 191.0
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