CID 110740

1-methylpentyl acetate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCC(C)OC(=O)C

InChI

InChI=1S/C8H16O2/c1-4-5-6-7(2)10-8(3)9/h7H,4-6H2,1-3H3

InChIKey

RXTNIJMLAQNTEG-UHFFFAOYSA-N

Compound name

hexan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5447
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	132.9
[M+Na]+	167.10426	142.5
[M+NH4]+	162.14886	140.4
[M+K]+	183.07820	137.7
[M-H]-	143.10776	131.8
[M+Na-2H]-	165.08971	135.8
[M]+	144.11449	133.7
[M]-	144.11559	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe