CID 228103

Ethyl 2-cyano-3-phenylpropanoate

Structural Information

Molecular Formula
C12H13NO2
SMILES
CCOC(=O)C(CC1=CC=CC=C1)C#N
InChI
InChI=1S/C12H13NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
InChIKey
SYKQOFCBFHMCJV-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

616
Patents

203.09464 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 147.3
[M+Na]+ 226.08386 155.6
[M-H]- 202.08736 150.1
[M+NH4]+ 221.12846 164.2
[M+K]+ 242.05780 152.9
[M+H-H2O]+ 186.09190 134.5
[M+HCOO]- 248.09284 166.1
[M+CH3COO]- 262.10849 197.5
[M+Na-2H]- 224.06931 151.0
[M]+ 203.09409 143.8
[M]- 203.09519 143.8
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