CID 21464879

8-(tert-butoxy)-8-oxooctanoic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CC(C)(C)OC(=O)CCCCCCC(=O)O

InChI

InChI=1S/C12H22O4/c1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14/h4-9H2,1-3H3,(H,13,14)

InChIKey

BONUHUQZCZQQEN-UHFFFAOYSA-N

Compound name

8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 230.15181 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]+	231.159086	156.0
[M+Na]+	253.141028	161.0
[M-H]-	229.144534	154.3
[M+NH4]+	248.185633	173.5
[M+K]+	269.114968	160.4
[M+H-H2O]+	213.149070	151.2
[M+HCOO]-	275.150011	174.2
[M+CH3COO]-	289.165661	189.4
[M+Na-2H]-	251.126476	157.8
[M]+	230.15126142	160.2
[M]-	230.15235858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe