CID 89486420

Dtxsid301278467

Structural Information

Molecular Formula
C15H14N2O3
SMILES
CCC(=O)C(C(=O)CC)OC1=CC(=CC(=C1)C#N)C#N
InChI
InChI=1S/C15H14N2O3/c1-3-13(18)15(14(19)4-2)20-12-6-10(8-16)5-11(7-12)9-17/h5-7,15H,3-4H2,1-2H3
InChIKey
IGYMSGSUPCSGRJ-UHFFFAOYSA-N
Compound name
5-(3,5-dioxoheptan-4-yloxy)benzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.10043 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10771 179.3
[M+Na]+ 293.08965 186.8
[M+NH4]+ 288.13425 178.6
[M+K]+ 309.06359 177.3
[M-H]- 269.09315 168.4
[M+Na-2H]- 291.07510 177.2
[M]+ 270.09988 175.9
[M]- 270.10098 175.9
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

patents stripe