CID 80356

1,6-diacetoxyhexane

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CC(=O)OCCCCCCOC(=O)C

InChI

InChI=1S/C10H18O4/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3

InChIKey

ZMFWEWMHABZQNB-UHFFFAOYSA-N

Compound name

6-acetyloxyhexyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3240
Patents: 202.12051 Da
Monoisotopic Mass: 1.4
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]+	203.12779	146.8
[M+Na]+	225.10973	152.6
[M-H]-	201.11323	146.6
[M+NH4]+	220.15433	166.0
[M+K]+	241.08367	153.0
[M+H-H2O]+	185.11777	141.4
[M+HCOO]-	247.11871	168.8
[M+CH3COO]-	261.13436	185.7
[M+Na-2H]-	223.09518	149.4
[M]+	202.11996	152.7
[M]-	202.12106	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe