CID 117790952

Dtxsid401033406

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

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

InChI

InChI=1S/C11H20O4/c1-7(2)14-9(12)8(3)15-10(13)11(4,5)6/h7-8H,1-6H3

InChIKey

JMLYELPJNSRZHS-UHFFFAOYSA-N

Compound name

(1-oxo-1-propan-2-yloxypropan-2-yl) 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 216.13615 Da
Monoisotopic Mass: 2.6
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]+	217.143426	149.0
[M+Na]+	239.125368	154.6
[M-H]-	215.128874	149.3
[M+NH4]+	234.169973	167.8
[M+K]+	255.099308	156.2
[M+H-H2O]+	199.133410	144.6
[M+HCOO]-	261.134351	167.3
[M+CH3COO]-	275.150001	190.1
[M+Na-2H]-	237.110816	149.7
[M]+	216.13560142	153.5
[M]-	216.13669858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe