CID 83442

Neopentyl glycol diacetate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CC(=O)OCC(C)(C)COC(=O)C

InChI

InChI=1S/C9H16O4/c1-7(10)12-5-9(3,4)6-13-8(2)11/h5-6H2,1-4H3

InChIKey

ZFFGZCTVZNNVLP-UHFFFAOYSA-N

Compound name

(3-acetyloxy-2,2-dimethylpropyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 145
Patents: 188.10486 Da
Monoisotopic Mass: 1.2
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]+	189.11214	140.9
[M+Na]+	211.09408	147.7
[M-H]-	187.09758	141.3
[M+NH4]+	206.13868	160.9
[M+K]+	227.06802	148.7
[M+H-H2O]+	171.10212	136.6
[M+HCOO]-	233.10306	161.7
[M+CH3COO]-	247.11871	183.0
[M+Na-2H]-	209.07953	145.0
[M]+	188.10431	146.0
[M]-	188.10541	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe