CID 3079098

Diethyl (4-cyanophenoxy)propanedioate

Structural Information

Molecular Formula
C14H15NO5
SMILES
CCOC(=O)C(C(=O)OCC)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C14H15NO5/c1-3-18-13(16)12(14(17)19-4-2)20-11-7-5-10(9-15)6-8-11/h5-8,12H,3-4H2,1-2H3
InChIKey
FHRDAHVQOKFHOQ-UHFFFAOYSA-N
Compound name
diethyl 2-(4-cyanophenoxy)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.09503 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10231 161.9
[M+Na]+ 300.08425 169.8
[M-H]- 276.08775 164.7
[M+NH4]+ 295.12885 176.0
[M+K]+ 316.05819 168.6
[M+H-H2O]+ 260.09229 148.5
[M+HCOO]- 322.09323 179.9
[M+CH3COO]- 336.10888 208.9
[M+Na-2H]- 298.06970 163.1
[M]+ 277.09448 161.9
[M]- 277.09558 161.9
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

No patent data available for this compound.