CID 54707920

Schembl14129765

Structural Information

Molecular Formula
C18H15ClN2O5
SMILES
COC(=O)CC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H15ClN2O5/c1-26-14(22)8-12-10-20-5-6-21(9-11-3-2-4-13(19)7-11)18(25)15(20)17(24)16(12)23/h2-7,10,24H,8-9H2,1H3
InChIKey
QRDRZUASYSLCHG-UHFFFAOYSA-N
Compound name
methyl 2-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

374.06696 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07424 181.3
[M+Na]+ 397.05618 193.0
[M-H]- 373.05968 186.1
[M+NH4]+ 392.10078 192.3
[M+K]+ 413.03012 187.2
[M+H-H2O]+ 357.06422 172.5
[M+HCOO]- 419.06516 195.6
[M+CH3COO]- 433.08081 214.3
[M+Na-2H]- 395.04163 184.4
[M]+ 374.06641 188.6
[M]- 374.06751 188.6
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