CID 54707917

Schembl4320642

Structural Information

Molecular Formula
C17H14ClN3O4
SMILES
CC(=O)NC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H14ClN3O4/c1-10(22)19-13-9-20-5-6-21(8-11-3-2-4-12(18)7-11)17(25)14(20)16(24)15(13)23/h2-7,9,24H,8H2,1H3,(H,19,22)
InChIKey
XCXPSQOGTCOFAV-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

359.0673 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07458 179.1
[M+Na]+ 382.05652 190.6
[M-H]- 358.06002 183.9
[M+NH4]+ 377.10112 190.5
[M+K]+ 398.03046 184.2
[M+H-H2O]+ 342.06456 170.4
[M+HCOO]- 404.06550 194.6
[M+CH3COO]- 418.08115 214.4
[M+Na-2H]- 380.04197 183.0
[M]+ 359.06675 184.0
[M]- 359.06785 184.0
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