CID 7764

Ethyl cyanoacetate

Structural Information

Molecular Formula
C5H7NO2
SMILES
CCOC(=O)CC#N
InChI
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
InChIKey
ZIUSEGSNTOUIPT-UHFFFAOYSA-N
Compound name
ethyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

135
References

23021
Patents

113.047676 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 119.0
[M+Na]+ 136.036894 128.6
[M-H]- 112.040400 120.3
[M+NH4]+ 131.081499 139.7
[M+K]+ 152.010834 129.1
[M+H-H2O]+ 96.044936 108.3
[M+HCOO]- 158.045877 139.6
[M+CH3COO]- 172.061527 182.2
[M+Na-2H]- 134.022342 125.5
[M]+ 113.04712742 116.4
[M]- 113.04822458 116.4
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