CID 367490

Ethyl alpha-cyano-4-methylcinnamate

Structural Information

Molecular Formula
C13H13NO2
SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)C)C#N
InChI
InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3
InChIKey
KKIZDEFOEGGSKX-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-(4-methylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

215.09464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 150.7
[M+Na]+ 238.08386 159.8
[M-H]- 214.08736 153.9
[M+NH4]+ 233.12846 167.5
[M+K]+ 254.05780 156.5
[M+H-H2O]+ 198.09190 138.2
[M+HCOO]- 260.09284 169.4
[M+CH3COO]- 274.10849 199.9
[M+Na-2H]- 236.06931 153.3
[M]+ 215.09409 147.2
[M]- 215.09519 147.2
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