CID 22845

Ethyl 3-cyano-3-phenylpyruvate

Structural Information

Molecular Formula
C12H11NO3
SMILES
CCOC(=O)C(=O)C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey
YWNRATDDUSMBPR-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-2-oxo-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

27
Patents

217.0739 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 148.8
[M+Na]+ 240.06312 159.1
[M+NH4]+ 235.10772 152.2
[M+K]+ 256.03706 151.3
[M-H]- 216.06662 142.0
[M+Na-2H]- 238.04857 151.4
[M]+ 217.07335 147.3
[M]- 217.07445 147.3
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