CID 25187471

Tert-butyl 4,4-dimethyl-2-oxocyclopentane-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC1(CC(C(=O)C1)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C12H20O3/c1-11(2,3)15-10(14)8-6-12(4,5)7-9(8)13/h8H,6-7H2,1-5H3

InChIKey

CJTBPCDVSFOXPD-UHFFFAOYSA-N

Compound name

tert-butyl 4,4-dimethyl-2-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.14125 Da
Monoisotopic Mass: 2.3
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]+	213.148526	146.7
[M+Na]+	235.130468	154.4
[M-H]-	211.133974	150.6
[M+NH4]+	230.175073	169.9
[M+K]+	251.104408	153.8
[M+H-H2O]+	195.138510	143.6
[M+HCOO]-	257.139451	166.7
[M+CH3COO]-	271.155101	187.2
[M+Na-2H]-	233.115916	149.4
[M]+	212.14070142	148.4
[M]-	212.14179858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.