CID 80016

5919-84-6

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CC(C)C(=O)OCC(C)(C)CO

InChI

InChI=1S/C9H18O3/c1-7(2)8(11)12-6-9(3,4)5-10/h7,10H,5-6H2,1-4H3

InChIKey

HNWHVVWRJAXEEC-UHFFFAOYSA-N

Compound name

(3-hydroxy-2,2-dimethylpropyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 235
Patents: 174.1256 Da
Monoisotopic Mass: 1.7
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]+	175.132876	140.6
[M+Na]+	197.114818	146.6
[M-H]-	173.118324	139.5
[M+NH4]+	192.159423	160.4
[M+K]+	213.088758	146.8
[M+H-H2O]+	157.122860	136.5
[M+HCOO]-	219.123801	159.4
[M+CH3COO]-	233.139451	179.9
[M+Na-2H]-	195.100266	143.9
[M]+	174.12505142	143.0
[M]-	174.12614858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe