CID 9555011

Nsc217062

Structural Information

Molecular Formula
C20H20N6O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/NC(=O)CCCCC(=O)N/N=C/C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H20N6O6/c27-19(23-21-13-15-5-3-7-17(11-15)25(29)30)9-1-2-10-20(28)24-22-14-16-6-4-8-18(12-16)26(31)32/h3-8,11-14H,1-2,9-10H2,(H,23,27)(H,24,28)/b21-13+,22-14+
InChIKey
OIGXARFYWZPPQG-JFMUQQRKSA-N
Compound name
N,N'-bis[(E)-(3-nitrophenyl)methylideneamino]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.14444 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.15172 198.9
[M+Na]+ 463.13366 197.9
[M-H]- 439.13716 206.2
[M+NH4]+ 458.17826 237.8
[M+K]+ 479.10760 187.6
[M+H-H2O]+ 423.14170 196.0
[M+HCOO]- 485.14264 246.2
[M+CH3COO]- 499.15829 228.3
[M+Na-2H]- 461.11911 206.0
[M]+ 440.14389 196.2
[M]- 440.14499 196.2
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.