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

76
Patents

215.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 152.6
[M+Na]+ 238.083858 160.6
[M-H]- 214.087364 155.4
[M+NH4]+ 233.128463 169.0
[M+K]+ 254.057798 157.5
[M+H-H2O]+ 198.091900 139.8
[M+HCOO]- 260.092841 170.3
[M+CH3COO]- 274.108491 199.6
[M+Na-2H]- 236.069306 154.6
[M]+ 215.09409142 148.1
[M]- 215.09518858 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

literature stripe

Patent stripe

patents stripe