CID 79284

Ethyl tert-butylacetate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

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

InChI

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

InChIKey

JWMNHAMYTBAUPI-UHFFFAOYSA-N

Compound name

ethyl 3,3-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 356
Patents: 144.11504 Da
Monoisotopic Mass: 2.1
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	132.4
[M+Na]+	167.10426	139.6
[M-H]-	143.10776	133.0
[M+NH4]+	162.14886	154.4
[M+K]+	183.07820	140.1
[M+H-H2O]+	127.11230	128.5
[M+HCOO]-	189.11324	153.8
[M+CH3COO]-	203.12889	176.1
[M+Na-2H]-	165.08971	138.0
[M]+	144.11449	135.5
[M]-	144.11559	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe