CID 3065298

Glutacyt

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]+ 261.06185 180.9
[M+Na]+ 283.04379 186.6
[M-H]- 259.04729 182.7
[M+NH4]+ 278.08839 189.2
[M+K]+ 299.01773 179.2
[M+H-H2O]+ 243.05183 170.6
[M+HCOO]- 305.05277 191.9
[M+CH3COO]- 319.06842 216.9
[M+Na-2H]- 281.02924 180.8
[M]+ 260.05402 169.5
[M]- 260.05512 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.