CID 14940589

38446-95-6

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CC(C)(C)OC(=O)C1CCC(=O)CC1

InChI

InChI=1S/C11H18O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h8H,4-7H2,1-3H3

InChIKey

HYNBSBAWGATECV-UHFFFAOYSA-N

Compound name

tert-butyl 4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 276
Patents: 198.1256 Da
Monoisotopic Mass: 1.2
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]+	199.13288	144.1
[M+Na]+	221.11482	149.4
[M-H]-	197.11832	147.1
[M+NH4]+	216.15942	163.5
[M+K]+	237.08876	149.0
[M+H-H2O]+	181.12286	139.1
[M+HCOO]-	243.12380	162.2
[M+CH3COO]-	257.13945	183.8
[M+Na-2H]-	219.10027	147.4
[M]+	198.12505	142.6
[M]-	198.12615	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe