CID 9571296

Nsc641445

Structural Information

Molecular Formula
C21H17N7O8
SMILES
COC(=O)C(=O)C(C1=NC2=C(C=C(C=C2)[N+](=O)[O-])NC1=O)/C(=N/N)/C(=O)NC3=CC=CC=C3C(=O)N
InChI
InChI=1S/C21H17N7O8/c1-36-21(33)17(29)14(15-19(31)26-13-8-9(28(34)35)6-7-12(13)24-15)16(27-23)20(32)25-11-5-3-2-4-10(11)18(22)30/h2-8,14H,23H2,1H3,(H2,22,30)(H,25,32)(H,26,31)/b27-16-
InChIKey
MNQWXMRVTCNVEM-YUMHPJSZSA-N
Compound name
methyl (4Z)-5-(2-carbamoylanilino)-4-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2,5-dioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.11386 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.12114 201.2
[M+Na]+ 518.10308 201.7
[M-H]- 494.10658 205.3
[M+NH4]+ 513.14768 202.1
[M+K]+ 534.07702 197.3
[M+H-H2O]+ 478.11112 194.8
[M+HCOO]- 540.11206 219.8
[M+CH3COO]- 554.12771 243.2
[M+Na-2H]- 516.08853 204.9
[M]+ 495.11331 197.8
[M]- 495.11441 197.8
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.