CID 3018128

Butyl 2-hydroxy-2-methylbutyrate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCCCOC(=O)C(C)(CC)O

InChI

InChI=1S/C9H18O3/c1-4-6-7-12-8(10)9(3,11)5-2/h11H,4-7H2,1-3H3

InChIKey

KQNGQDFVTYRMDN-UHFFFAOYSA-N

Compound name

butyl 2-hydroxy-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 174.1256 Da
Monoisotopic Mass: 1.8
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	141.0
[M+Na]+	197.114818	147.1
[M-H]-	173.118324	139.7
[M+NH4]+	192.159423	160.9
[M+K]+	213.088758	146.9
[M+H-H2O]+	157.122860	136.7
[M+HCOO]-	219.123801	160.7
[M+CH3COO]-	233.139451	179.1
[M+Na-2H]-	195.100266	145.5
[M]+	174.12505142	144.0
[M]-	174.12614858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe