CID 2757969

Ethyl 3-(4-cyanophenyl)-3-oxopropionate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

217.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 148.6
[M+Na]+ 240.063118 157.8
[M-H]- 216.066624 151.8
[M+NH4]+ 235.107723 165.1
[M+K]+ 256.037058 155.3
[M+H-H2O]+ 200.071160 135.9
[M+HCOO]- 262.072101 167.8
[M+CH3COO]- 276.087751 199.6
[M+Na-2H]- 238.048566 151.7
[M]+ 217.07335142 146.1
[M]- 217.07444858 146.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe