CID 104082301

2-(tert-butoxy)hexanoic acid

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCC(C(=O)O)OC(C)(C)C

InChI

InChI=1S/C10H20O3/c1-5-6-7-8(9(11)12)13-10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12)

InChIKey

ZHBXHZKXEOYUMX-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxy]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.14125 Da
Monoisotopic Mass: 2.5
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]+	189.14853	145.3
[M+Na]+	211.13047	150.8
[M-H]-	187.13397	144.0
[M+NH4]+	206.17507	164.6
[M+K]+	227.10441	150.8
[M+H-H2O]+	171.13851	141.0
[M+HCOO]-	233.13945	163.8
[M+CH3COO]-	247.15510	182.9
[M+Na-2H]-	209.11592	148.1
[M]+	188.14070	148.1
[M]-	188.14180	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe