CID 169321

Isooctyl acetate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(C)CCCCCOC(=O)C

InChI

InChI=1S/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3

InChIKey

DICUPLXUNISGAQ-UHFFFAOYSA-N

Compound name

6-methylheptyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1030
Patents: 172.14633 Da
Monoisotopic Mass: 3.7
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]+	173.15361	141.7
[M+Na]+	195.13555	151.0
[M+NH4]+	190.18015	148.8
[M+K]+	211.10949	145.6
[M-H]-	171.13905	140.6
[M+Na-2H]-	193.12100	144.1
[M]+	172.14578	142.4
[M]-	172.14688	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe