CID 54683275

Schembl4318101

Structural Information

Molecular Formula
C21H17ClN4O4
SMILES
CN1C=CC=C1C(=O)NC2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H17ClN4O4/c1-24-7-3-6-16(24)20(29)23-15-12-25-8-9-26(11-13-4-2-5-14(22)10-13)21(30)17(25)19(28)18(15)27/h2-10,12,28H,11H2,1H3,(H,23,29)
InChIKey
JOZKZZOZJBJEMK-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

424.09384 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10112 198.2
[M+Na]+ 447.08306 210.4
[M-H]- 423.08656 205.7
[M+NH4]+ 442.12766 207.1
[M+K]+ 463.05700 202.8
[M+H-H2O]+ 407.09110 188.0
[M+HCOO]- 469.09204 214.2
[M+CH3COO]- 483.10769 208.3
[M+Na-2H]- 445.06851 199.7
[M]+ 424.09329 204.9
[M]- 424.09439 204.9
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