CID 15631255

114359-46-5

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

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

InChI

InChI=1S/C11H20O4/c1-10(2,3)15-9(14)7-11(4,5)6-8(12)13/h6-7H2,1-5H3,(H,12,13)

InChIKey

VZGKSQFJNXGNHH-UHFFFAOYSA-N

Compound name

3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 216.13615 Da
Monoisotopic Mass: 1.7
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]+	217.14343	149.3
[M+Na]+	239.12537	155.2
[M-H]-	215.12887	148.2
[M+NH4]+	234.16997	167.5
[M+K]+	255.09931	155.4
[M+H-H2O]+	199.13341	145.6
[M+HCOO]-	261.13435	166.4
[M+CH3COO]-	275.15000	186.8
[M+Na-2H]-	237.11082	152.9
[M]+	216.13560	152.7
[M]-	216.13670	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe