CID 177798448

Tert-butyl 6-formyl-6-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CC1(C=CCCN1C(=O)OC(C)(C)C)C=O

InChI

InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-8-6-5-7-12(13,4)9-14/h5,7,9H,6,8H2,1-4H3

InChIKey

YNMRHROTGOFJRU-UHFFFAOYSA-N

Compound name

tert-butyl 6-formyl-6-methyl-2,3-dihydropyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.13649 Da
Monoisotopic Mass: 1.7
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]+	226.143766	150.8
[M+Na]+	248.125708	157.7
[M-H]-	224.129214	152.9
[M+NH4]+	243.170313	170.0
[M+K]+	264.099648	157.1
[M+H-H2O]+	208.133750	145.6
[M+HCOO]-	270.134691	168.8
[M+CH3COO]-	284.150341	187.9
[M+Na-2H]-	246.111156	155.9
[M]+	225.13594142	151.9
[M]-	225.13703858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.