CID 223801

Ethyl 2-(pyridine-3-carbonyl)butanoate

Structural Information

Molecular Formula
C12H15NO3
SMILES
CCC(C(=O)C1=CN=CC=C1)C(=O)OCC
InChI
InChI=1S/C12H15NO3/c1-3-10(12(15)16-4-2)11(14)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3
InChIKey
ZWLKICTTYJPHSR-UHFFFAOYSA-N
Compound name
ethyl 2-(pyridine-3-carbonyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.5
[M+Na]+ 244.09442 155.4
[M-H]- 220.09792 151.4
[M+NH4]+ 239.13902 166.1
[M+K]+ 260.06836 154.5
[M+H-H2O]+ 204.10246 142.3
[M+HCOO]- 266.10340 169.9
[M+CH3COO]- 280.11905 189.2
[M+Na-2H]- 242.07987 152.6
[M]+ 221.10465 152.0
[M]- 221.10575 152.0
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.