CID 54683517

Schembl4324750

Structural Information

Molecular Formula
C18H17ClN4O4
SMILES
CN(C)C(=O)NC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H17ClN4O4/c1-21(2)18(27)20-13-10-22-6-7-23(9-11-4-3-5-12(19)8-11)17(26)14(22)16(25)15(13)24/h3-8,10,25H,9H2,1-2H3,(H,20,27)
InChIKey
MALIKTPATKEUGC-UHFFFAOYSA-N
Compound name
3-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

388.09384 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.10112 187.4
[M+Na]+ 411.08306 197.7
[M-H]- 387.08656 193.5
[M+NH4]+ 406.12766 197.9
[M+K]+ 427.05700 192.7
[M+H-H2O]+ 371.09110 178.2
[M+HCOO]- 433.09204 204.1
[M+CH3COO]- 447.10769 225.1
[M+Na-2H]- 409.06851 190.8
[M]+ 388.09329 193.2
[M]- 388.09439 193.2
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