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

78
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 152.6
[M+Na]+ 238.08386 160.6
[M-H]- 214.08736 155.4
[M+NH4]+ 233.12846 169.0
[M+K]+ 254.05780 157.5
[M+H-H2O]+ 198.09190 139.8
[M+HCOO]- 260.09284 170.3
[M+CH3COO]- 274.10849 199.6
[M+Na-2H]- 236.06931 154.6
[M]+ 215.09409 148.1
[M]- 215.09519 148.1
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.