CID 688203

2-cyano-3-phenylcrotonic acid ethyl ester

Structural Information

Molecular Formula
C13H13NO2
SMILES
CCOC(=O)/C(=C(/C)\C1=CC=CC=C1)/C#N
InChI
InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10-
InChIKey
AJDOTEWSLNGINB-BENRWUELSA-N
Compound name
ethyl (Z)-2-cyano-3-phenylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

117
Patents

215.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 150.5
[M+Na]+ 238.08386 161.1
[M+NH4]+ 233.12846 154.2
[M+K]+ 254.05780 152.5
[M-H]- 214.08736 144.2
[M+Na-2H]- 236.06931 153.2
[M]+ 215.09409 149.2
[M]- 215.09519 149.2
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

No patent data available for this compound.