CID 54683399

Schembl4326053

Structural Information

Molecular Formula
C17H13ClN2O5
SMILES
COC(=O)C1=CN(C(=O)C2=C(C(=O)C=CN12)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN2O5/c1-25-17(24)12-9-19(8-10-3-2-4-11(18)7-10)16(23)14-15(22)13(21)5-6-20(12)14/h2-7,9,22H,8H2,1H3
InChIKey
FRXSFOGRAAIWCT-UHFFFAOYSA-N
Compound name
methyl 2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

360.0513 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05858 176.7
[M+Na]+ 383.04052 188.9
[M-H]- 359.04402 181.7
[M+NH4]+ 378.08512 188.3
[M+K]+ 399.01446 183.3
[M+H-H2O]+ 343.04856 168.1
[M+HCOO]- 405.04950 191.4
[M+CH3COO]- 419.06515 211.4
[M+Na-2H]- 381.02597 180.3
[M]+ 360.05075 183.7
[M]- 360.05185 183.7
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