CID 9589486

113597-39-0

Structural Information

Molecular Formula
C15H13N9O7
SMILES
CN1/C(=N/N/C=C(\C#N)/C(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])/C(C(=O)N(C1=O)C)N=O
InChI
InChI=1S/C15H13N9O7/c1-22-12(11(21-28)14(26)23(2)15(22)27)19-17-6-8(5-16)13(25)20-18-7-9-3-4-10(31-9)24(29)30/h3-4,6-7,11,17H,1-2H3,(H,20,25)/b8-6+,18-7+,19-12+
InChIKey
QRCIFJCOSBEBCJ-HUSLYEITSA-N
Compound name
(E)-2-cyano-3-[(2E)-2-(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)hydrazinyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.09378 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.10106 197.4
[M+Na]+ 454.08300 201.2
[M-H]- 430.08650 203.2
[M+NH4]+ 449.12760 201.9
[M+K]+ 470.05694 198.1
[M+H-H2O]+ 414.09104 183.5
[M+HCOO]- 476.09198 218.7
[M+CH3COO]- 490.10763 244.4
[M+Na-2H]- 452.06845 200.1
[M]+ 431.09323 191.1
[M]- 431.09433 191.1
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.