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

54
Patents

217.0739 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 150.5
[M+Na]+ 240.063118 158.6
[M-H]- 216.066624 153.3
[M+NH4]+ 235.107723 166.6
[M+K]+ 256.037058 156.4
[M+H-H2O]+ 200.071160 137.6
[M+HCOO]- 262.072101 168.7
[M+CH3COO]- 276.087751 199.4
[M+Na-2H]- 238.048566 153.0
[M]+ 217.07335142 147.0
[M]- 217.07444858 147.0
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