CID 71756523

Ethyl 2-cyano-2-methyl-3-(pyridin-4-yl)propanoate

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CCOC(=O)C(C)(CC1=CC=NC=C1)C#N
InChI
InChI=1S/C12H14N2O2/c1-3-16-11(15)12(2,9-13)8-10-4-6-14-7-5-10/h4-7H,3,8H2,1-2H3
InChIKey
XMLURGUDYJVFPJ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-methyl-3-pyridin-4-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.10553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.112806 151.3
[M+Na]+ 241.094748 159.6
[M-H]- 217.098254 152.7
[M+NH4]+ 236.139353 166.4
[M+K]+ 257.068688 157.4
[M+H-H2O]+ 201.102790 137.8
[M+HCOO]- 263.103731 168.2
[M+CH3COO]- 277.119381 199.4
[M+Na-2H]- 239.080196 156.7
[M]+ 218.10498142 148.2
[M]- 218.10607858 148.2
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

No patent data available for this compound.