CID 135483815

Nsc641600

Structural Information

Molecular Formula
C22H14N8O7
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)/C(=N/NC(=O)C2=CC=NC=C2)/C3=NC4=C(C=C(C=C4)[N+](=O)[O-])NC3=O
InChI
InChI=1S/C22H14N8O7/c31-20(12-6-8-23-9-7-12)28-27-19(22(33)24-13-2-1-3-14(10-13)29(34)35)18-21(32)26-17-11-15(30(36)37)4-5-16(17)25-18/h1-11H,(H,24,33)(H,26,32)(H,28,31)/b27-19+
InChIKey
IMKOUDIHGFRKIW-ZXVVBBHZSA-N
Compound name
N-[(E)-[2-(3-nitroanilino)-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-oxoethylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.09854 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.10582 199.8
[M+Na]+ 525.08776 199.1
[M-H]- 501.09126 206.1
[M+NH4]+ 520.13236 198.2
[M+K]+ 541.06170 187.4
[M+H-H2O]+ 485.09580 194.9
[M+HCOO]- 547.09674 219.5
[M+CH3COO]- 561.11239 233.0
[M+Na-2H]- 523.07321 212.2
[M]+ 502.09799 193.8
[M]- 502.09909 193.8
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.