CID 81755849

Ethyl 2-cyano-4-(pyridin-3-yl)butanoate

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CCOC(=O)C(CCC1=CN=CC=C1)C#N
InChI
InChI=1S/C12H14N2O2/c1-2-16-12(15)11(8-13)6-5-10-4-3-7-14-9-10/h3-4,7,9,11H,2,5-6H2,1H3
InChIKey
SQLATHLCIOXLDN-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-4-pyridin-3-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.10553 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 148.9
[M+Na]+ 241.09475 156.6
[M-H]- 217.09825 150.0
[M+NH4]+ 236.13935 163.8
[M+K]+ 257.06869 154.3
[M+H-H2O]+ 201.10279 134.8
[M+HCOO]- 263.10373 166.3
[M+CH3COO]- 277.11938 199.9
[M+Na-2H]- 239.08020 152.7
[M]+ 218.10498 145.7
[M]- 218.10608 145.7
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.