CID 15908937

6-(tert-butoxy)-6-oxohexanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

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

InChI

InChI=1S/C10H18O4/c1-10(2,3)14-9(13)7-5-4-6-8(11)12/h4-7H2,1-3H3,(H,11,12)

InChIKey

SNOPFBNMUDQLMF-UHFFFAOYSA-N

Compound name

6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 318
Patents: 202.12051 Da
Monoisotopic Mass: 1.2
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]+	203.127786	146.6
[M+Na]+	225.109728	152.5
[M-H]-	201.113234	145.3
[M+NH4]+	220.154333	165.3
[M+K]+	241.083668	152.4
[M+H-H2O]+	185.117770	142.2
[M+HCOO]-	247.118711	165.5
[M+CH3COO]-	261.134361	183.4
[M+Na-2H]-	223.095176	149.6
[M]+	202.11996142	150.1
[M]-	202.12105858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe