CID 22495568

325486-45-1

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CC(C)(C)OC(=O)N1CCC(=O)C=C1

InChI

InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3

InChIKey

HUBLTIMZFCYNES-UHFFFAOYSA-N

Compound name

tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 197.1052 Da
Monoisotopic Mass: 0.7
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]+	198.11248	142.9
[M+Na]+	220.09442	149.7
[M-H]-	196.09792	145.0
[M+NH4]+	215.13902	161.2
[M+K]+	236.06836	149.3
[M+H-H2O]+	180.10246	137.1
[M+HCOO]-	242.10340	161.6
[M+CH3COO]-	256.11905	182.3
[M+Na-2H]-	218.07987	147.7
[M]+	197.10465	142.9
[M]-	197.10575	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe