CID 104572300

Ethyl 2-(3-chloropyridin-2-yl)-2-cyano-2-methylacetate

Structural Information

Molecular Formula
C11H11ClN2O2
SMILES
CCOC(=O)C(C)(C#N)C1=C(C=CC=N1)Cl
InChI
InChI=1S/C11H11ClN2O2/c1-3-16-10(15)11(2,7-13)9-8(12)5-4-6-14-9/h4-6H,3H2,1-2H3
InChIKey
OKZSKNNTHDOGPE-UHFFFAOYSA-N
Compound name
ethyl 2-(3-chloro-2-pyridinyl)-2-cyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.0509 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.058176 152.1
[M+Na]+ 261.040118 162.5
[M-H]- 237.043624 154.0
[M+NH4]+ 256.084723 167.7
[M+K]+ 277.014058 158.7
[M+H-H2O]+ 221.048160 139.7
[M+HCOO]- 283.049101 165.3
[M+CH3COO]- 297.064751 201.1
[M+Na-2H]- 259.025566 157.0
[M]+ 238.05035142 150.9
[M]- 238.05144858 150.9
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.