CID 5466542

2-cyano-5-phenyl-2,4-pentadienoic acid ethyl ester

Structural Information

Molecular Formula
C14H13NO2
SMILES
CCOC(=O)/C(=C/C=C/C1=CC=CC=C1)/C#N
InChI
InChI=1S/C14H13NO2/c1-2-17-14(16)13(11-15)10-6-9-12-7-4-3-5-8-12/h3-10H,2H2,1H3/b9-6+,13-10+
InChIKey
LXDIOTPAZODMST-DEKJKZHBSA-N
Compound name
ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

227.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10192 154.9
[M+Na]+ 250.08386 165.7
[M+NH4]+ 245.12846 158.4
[M+K]+ 266.05780 156.0
[M-H]- 226.08736 148.5
[M+Na-2H]- 248.06931 157.5
[M]+ 227.09409 153.6
[M]- 227.09519 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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