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 170.2
[M+Na]+ 293.08965 178.9
[M-H]- 269.09315 173.4
[M+NH4]+ 288.13425 180.8
[M+K]+ 309.06359 175.8
[M+H-H2O]+ 253.09769 154.6
[M+HCOO]- 315.09863 180.9
[M+CH3COO]- 329.11428 226.9
[M+Na-2H]- 291.07510 168.6
[M]+ 270.09988 164.2
[M]- 270.10098 164.2
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

patents stripe