CID 59223396

Ethyl 3-cyano-3-methyl-2-oxopropanoate

Structural Information

Molecular Formula
C7H9NO3
SMILES
CCOC(=O)C(=O)C(C)C#N
InChI
InChI=1S/C7H9NO3/c1-3-11-7(10)6(9)5(2)4-8/h5H,3H2,1-2H3
InChIKey
DOHIIYWAVNJMJZ-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-2-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

155.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 131.1
[M+Na]+ 178.04746 139.6
[M-H]- 154.05096 132.1
[M+NH4]+ 173.09206 149.9
[M+K]+ 194.02140 140.3
[M+H-H2O]+ 138.05550 119.9
[M+HCOO]- 200.05644 149.6
[M+CH3COO]- 214.07209 190.1
[M+Na-2H]- 176.03291 134.1
[M]+ 155.05769 128.5
[M]- 155.05879 128.5
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