CID 14360078

Butyl-3-hydroxy-2-methylbuyrate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

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

InChI

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

InChIKey

LBEZBFLTUMLBMM-UHFFFAOYSA-N

Compound name

butyl 3-hydroxy-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 174.1256 Da
Monoisotopic Mass: 1.6
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]+	175.13288	141.9
[M+Na]+	197.11482	147.1
[M-H]-	173.11832	140.5
[M+NH4]+	192.15942	161.5
[M+K]+	213.08876	147.4
[M+H-H2O]+	157.12286	137.1
[M+HCOO]-	219.12380	161.2
[M+CH3COO]-	233.13945	180.5
[M+Na-2H]-	195.10027	143.0
[M]+	174.12505	144.0
[M]-	174.12615	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe