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

81
Patents

217.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 148.6
[M+Na]+ 240.06312 157.8
[M-H]- 216.06662 151.8
[M+NH4]+ 235.10772 165.1
[M+K]+ 256.03706 155.3
[M+H-H2O]+ 200.07116 135.9
[M+HCOO]- 262.07210 167.8
[M+CH3COO]- 276.08775 199.6
[M+Na-2H]- 238.04857 151.7
[M]+ 217.07335 146.1
[M]- 217.07445 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