CID 97861

2-methyl-2,4-pentanediol diacetate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

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

InChI

InChI=1S/C10H18O4/c1-7(13-8(2)11)6-10(4,5)14-9(3)12/h7H,6H2,1-5H3

InChIKey

PTPLKZHLDXVIBT-UHFFFAOYSA-N

Compound name

(4-acetyloxy-4-methylpentan-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 54
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]+	203.127786	145.0
[M+Na]+	225.109728	151.1
[M-H]-	201.113234	145.3
[M+NH4]+	220.154333	164.4
[M+K]+	241.083668	152.4
[M+H-H2O]+	185.117770	140.6
[M+HCOO]-	247.118711	164.5
[M+CH3COO]-	261.134361	186.9
[M+Na-2H]-	223.095176	147.4
[M]+	202.11996142	149.8
[M]-	202.12105858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe