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]+ 219.112806 148.9
[M+Na]+ 241.094748 156.6
[M-H]- 217.098254 150.0
[M+NH4]+ 236.139353 163.8
[M+K]+ 257.068688 154.3
[M+H-H2O]+ 201.102790 134.8
[M+HCOO]- 263.103731 166.3
[M+CH3COO]- 277.119381 199.9
[M+Na-2H]- 239.080196 152.7
[M]+ 218.10498142 145.7
[M]- 218.10607858 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.