CID 3757207

Methyl 3,3-dimethylpentanoate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

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

InChI

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

InChIKey

IPCWFHVHMBOKPA-UHFFFAOYSA-N

Compound name

methyl 3,3-dimethylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 144.11504 Da
Monoisotopic Mass: 2.3
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	132.6
[M+Na]+	167.10426	142.3
[M+NH4]+	162.14886	140.0
[M+K]+	183.07820	137.9
[M-H]-	143.10776	131.1
[M+Na-2H]-	165.08971	135.8
[M]+	144.11449	133.4
[M]-	144.11559	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe