CID 57437946

Tert-butyl 4-oxoazocane-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CC(C)(C)OC(=O)N1CCCCC(=O)CC1

InChI

InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-5-4-6-10(14)7-9-13/h4-9H2,1-3H3

InChIKey

AOSCQHORSVUIGK-UHFFFAOYSA-N

Compound name

tert-butyl 4-oxoazocane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 227.15215 Da
Monoisotopic Mass: 1.3
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]+	228.159426	154.2
[M+Na]+	250.141368	158.3
[M-H]-	226.144874	155.3
[M+NH4]+	245.185973	162.0
[M+K]+	266.115308	159.1
[M+H-H2O]+	210.149410	150.6
[M+HCOO]-	272.150351	161.6
[M+CH3COO]-	286.166001	224.5
[M+Na-2H]-	248.126816	153.6
[M]+	227.15160142	153.3
[M]-	227.15269858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe