CID 102711

2-(2,2,3-trimethyl-4-oxocyclopentyl)ethyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC1C(=O)CC(C1(C)C)CCOC(=O)C

InChI

InChI=1S/C12H20O3/c1-8-11(14)7-10(12(8,3)4)5-6-15-9(2)13/h8,10H,5-7H2,1-4H3

InChIKey

ODBRWRPMELYFSQ-UHFFFAOYSA-N

Compound name

2-(2,2,3-trimethyl-4-oxocyclopentyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.14125 Da
Monoisotopic Mass: 1.9
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	146.2
[M+Na]+	235.130468	154.2
[M-H]-	211.133974	150.0
[M+NH4]+	230.175073	169.4
[M+K]+	251.104408	153.2
[M+H-H2O]+	195.138510	142.5
[M+HCOO]-	257.139451	167.6
[M+CH3COO]-	271.155101	188.7
[M+Na-2H]-	233.115916	147.2
[M]+	212.14070142	148.8
[M]-	212.14179858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.