CID 54683631

Schembl4323119

Structural Information

Molecular Formula
C17H13ClN2O5
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)CC(=O)O
InChI
InChI=1S/C17H13ClN2O5/c18-12-3-1-2-10(6-12)8-20-5-4-19-9-11(7-13(21)22)15(23)16(24)14(19)17(20)25/h1-6,9,24H,7-8H2,(H,21,22)
InChIKey
KGBZOOJJTJLBLG-UHFFFAOYSA-N
Compound name
2-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

360.0513 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05858 176.7
[M+Na]+ 383.04052 188.4
[M-H]- 359.04402 180.3
[M+NH4]+ 378.08512 187.6
[M+K]+ 399.01446 182.0
[M+H-H2O]+ 343.04856 168.5
[M+HCOO]- 405.04950 189.9
[M+CH3COO]- 419.06515 209.9
[M+Na-2H]- 381.02597 179.9
[M]+ 360.05075 182.0
[M]- 360.05185 182.0
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