CID 22925074

1397195-04-8

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	222.112476	149.2
[M+Na]+	244.094418	155.9
[M-H]-	220.097924	151.4
[M+NH4]+	239.139023	166.1
[M+K]+	260.068358	155.0
[M+H-H2O]+	204.102460	142.6
[M+HCOO]-	266.103401	169.1
[M+CH3COO]-	280.119051	187.9
[M+Na-2H]-	242.079866	154.3
[M]+	221.10465142	151.8
[M]-	221.10574858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe