CID 373342

Nsc649558

Structural Information

Molecular Formula
C21H15ClN4O7
SMILES
COC(=O)C(=O)C(C1=NC2=C(C=C(C=C2)Cl)NC1=O)C(=O)C(=O)NC3=CC=CC=C3C(=O)N
InChI
InChI=1S/C21H15ClN4O7/c1-33-21(32)17(28)14(15-19(30)26-13-8-9(22)6-7-12(13)24-15)16(27)20(31)25-11-5-3-2-4-10(11)18(23)29/h2-8,14H,1H3,(H2,23,29)(H,25,31)(H,26,30)
InChIKey
QFZLDHOFHVROFY-UHFFFAOYSA-N
Compound name
methyl 5-(2-carbamoylanilino)-3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2,4,5-trioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.06293 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07021 198.2
[M+Na]+ 493.05215 203.6
[M-H]- 469.05565 201.9
[M+NH4]+ 488.09675 202.8
[M+K]+ 509.02609 200.7
[M+H-H2O]+ 453.06019 189.6
[M+HCOO]- 515.06113 209.4
[M+CH3COO]- 529.07678 237.6
[M+Na-2H]- 491.03760 197.4
[M]+ 470.06238 201.7
[M]- 470.06348 201.7
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

No patent data available for this compound.