CID 3065298

82463-41-0

Structural Information

Molecular Formula
C11H8N4O4
SMILES
C1=CC=C(C=C1)C(C(C#N)[N+](=O)[O-])C(C#N)[N+](=O)[O-]
InChI
InChI=1S/C11H8N4O4/c12-6-9(14(16)17)11(10(7-13)15(18)19)8-4-2-1-3-5-8/h1-5,9-11H
InChIKey
CPSYFFKEBHHDKC-UHFFFAOYSA-N
Compound name
2,4-dinitro-3-phenylpentanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.05457 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.061846 180.9
[M+Na]+ 283.043788 186.6
[M-H]- 259.047294 182.7
[M+NH4]+ 278.088393 189.2
[M+K]+ 299.017728 179.2
[M+H-H2O]+ 243.051830 170.6
[M+HCOO]- 305.052771 191.9
[M+CH3COO]- 319.068421 216.9
[M+Na-2H]- 281.029236 180.8
[M]+ 260.05402142 169.5
[M]- 260.05511858 169.5
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.