CID 5467222

Nsc648651

Structural Information

Molecular Formula
C24H15N9O6
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)/C(=N/NC(=O)C2=CC=NC=C2)/C(C3=CN=C4C=CC(=CC4=N3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H15N9O6/c25-12-15-3-1-2-4-17(15)29-24(35)21(30-31-23(34)14-7-9-26-10-8-14)22(33(38)39)20-13-27-18-6-5-16(32(36)37)11-19(18)28-20/h1-11,13,22H,(H,29,35)(H,31,34)/b30-21+
InChIKey
WXYCTCTYUJIRLK-MWAVMZGNSA-N
Compound name
N-[(E)-[1-(2-cyanoanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1145 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.12178 222.3
[M+Na]+ 548.10372 221.5
[M-H]- 524.10722 224.9
[M+NH4]+ 543.14832 218.9
[M+K]+ 564.07766 209.7
[M+H-H2O]+ 508.11176 209.5
[M+HCOO]- 570.11270 236.5
[M+CH3COO]- 584.12835 245.4
[M+Na-2H]- 546.08917 229.4
[M]+ 525.11395 210.9
[M]- 525.11505 210.9
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

No patent data available for this compound.