CID 12696214

51930-93-9

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CC(=O)CCOC(C)(C)C

InChI

InChI=1S/C8H16O2/c1-7(9)5-6-10-8(2,3)4/h5-6H2,1-4H3

InChIKey

ALDOTPGPCPLNEW-UHFFFAOYSA-N

Compound name

4-[(2-methylpropan-2-yl)oxy]butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 144.11504 Da
Monoisotopic Mass: 0.7
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]+	145.12232	132.2
[M+Na]+	167.10426	139.3
[M-H]-	143.10776	132.7
[M+NH4]+	162.14886	154.2
[M+K]+	183.07820	139.8
[M+H-H2O]+	127.11230	128.3
[M+HCOO]-	189.11324	153.6
[M+CH3COO]-	203.12889	176.8
[M+Na-2H]-	165.08971	137.9
[M]+	144.11449	135.4
[M]-	144.11559	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe