CID 66598173

Tert-butyl 6-oxo-1,2,3,6-tetrahydropyridine-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CC(C)(C)OC(=O)N1CCC=CC1=O

InChI

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

InChIKey

VOVJZEJLJABSJY-UHFFFAOYSA-N

Compound name

tert-butyl 6-oxo-2,3-dihydropyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 197.1052 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]+	198.112476	142.9
[M+Na]+	220.094418	149.7
[M-H]-	196.097924	145.0
[M+NH4]+	215.139023	161.2
[M+K]+	236.068358	149.3
[M+H-H2O]+	180.102460	137.1
[M+HCOO]-	242.103401	161.6
[M+CH3COO]-	256.119051	182.3
[M+Na-2H]-	218.079866	147.7
[M]+	197.10465142	142.9
[M]-	197.10574858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe