CID 58529257

3-(2-(tert-butoxy)-2-oxoethyl)cyclopentanecarboxylic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

CC(C)(C)OC(=O)CC1CCC(C1)C(=O)O

InChI

InChI=1S/C12H20O4/c1-12(2,3)16-10(13)7-8-4-5-9(6-8)11(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)

InChIKey

WCWLIMUAFBLJDG-UHFFFAOYSA-N

Compound name

3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.13615 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]+	229.143426	153.7
[M+Na]+	251.125368	158.6
[M-H]-	227.128874	155.3
[M+NH4]+	246.169973	172.8
[M+K]+	267.099308	157.9
[M+H-H2O]+	211.133410	149.1
[M+HCOO]-	273.134351	171.2
[M+CH3COO]-	287.150001	186.8
[M+Na-2H]-	249.110816	153.7
[M]+	228.13560142	153.5
[M]-	228.13669858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe