CID 369818

Nsc642013

Structural Information

Molecular Formula
C20H15ClN4O7
SMILES
COC(=O)C(CC1=NC2=C(C=C(C=C2)Cl)NC1=O)C(=O)C(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C20H15ClN4O7/c1-32-20(29)11(9-15-18(27)24-14-8-10(21)6-7-12(14)22-15)17(26)19(28)23-13-4-2-3-5-16(13)25(30)31/h2-8,11H,9H2,1H3,(H,23,28)(H,24,27)
InChIKey
JMVAKDKBTGCEPQ-UHFFFAOYSA-N
Compound name
methyl 2-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)methyl]-4-(2-nitroanilino)-3,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.06293 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.07021 195.8
[M+Na]+ 481.05215 200.1
[M-H]- 457.05565 199.4
[M+NH4]+ 476.09675 200.5
[M+K]+ 497.02609 192.3
[M+H-H2O]+ 441.06019 191.0
[M+HCOO]- 503.06113 208.7
[M+CH3COO]- 517.07678 224.5
[M+Na-2H]- 479.03760 199.8
[M]+ 458.06238 198.1
[M]- 458.06348 198.1
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.