CID 54683576

Schembl4327899

Structural Information

Molecular Formula
C18H16ClN3O5
SMILES
COCC(=O)NC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H16ClN3O5/c1-27-10-14(23)20-13-9-21-5-6-22(8-11-3-2-4-12(19)7-11)18(26)15(21)17(25)16(13)24/h2-7,9,25H,8,10H2,1H3,(H,20,23)
InChIKey
PKHRCTSPSVGSTL-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-2-methoxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

389.07785 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08513 185.7
[M+Na]+ 412.06707 196.4
[M-H]- 388.07057 190.4
[M+NH4]+ 407.11167 195.7
[M+K]+ 428.04101 190.7
[M+H-H2O]+ 372.07511 176.6
[M+HCOO]- 434.07605 201.0
[M+CH3COO]- 448.09170 219.6
[M+Na-2H]- 410.05252 189.3
[M]+ 389.07730 192.3
[M]- 389.07840 192.3
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