CID 50006

1,5-dimethylhexyl acetate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(C)CCCC(C)OC(=O)C

InChI

InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3

InChIKey

JNRDWRMJYGDQQE-UHFFFAOYSA-N

Compound name

6-methylheptan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 40
Patents: 172.14633 Da
Monoisotopic Mass: 3.1
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]+	173.15361	141.9
[M+Na]+	195.13555	150.8
[M+NH4]+	190.18015	148.9
[M+K]+	211.10949	146.3
[M-H]-	171.13905	140.5
[M+Na-2H]-	193.12100	143.9
[M]+	172.14578	142.4
[M]-	172.14688	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe