CID 22925074

Tert-butyl3-oxo-3-(pyridin-3-yl)propanoate

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(C)(C)OC(=O)CC(=O)C1=CN=CC=C1
InChI
InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)7-10(14)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3
InChIKey
ABKUREPTRZJEOR-UHFFFAOYSA-N
Compound name
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

221.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.2
[M+Na]+ 244.09442 155.9
[M-H]- 220.09792 151.4
[M+NH4]+ 239.13902 166.1
[M+K]+ 260.06836 155.0
[M+H-H2O]+ 204.10246 142.6
[M+HCOO]- 266.10340 169.1
[M+CH3COO]- 280.11905 187.9
[M+Na-2H]- 242.07987 154.3
[M]+ 221.10465 151.8
[M]- 221.10575 151.8
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.