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]+ 219.11281 151.3
[M+Na]+ 241.09475 159.6
[M-H]- 217.09825 152.7
[M+NH4]+ 236.13935 166.4
[M+K]+ 257.06869 157.4
[M+H-H2O]+ 201.10279 137.8
[M+HCOO]- 263.10373 168.2
[M+CH3COO]- 277.11938 199.4
[M+Na-2H]- 239.08020 156.7
[M]+ 218.10498 148.2
[M]- 218.10608 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.