CID 155978277

Ethyl 6-hydroxy-4-methylhexanoate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCOC(=O)CCC(C)CCO

InChI

InChI=1S/C9H18O3/c1-3-12-9(11)5-4-8(2)6-7-10/h8,10H,3-7H2,1-2H3

InChIKey

RXTHTZIPYPWQRA-UHFFFAOYSA-N

Compound name

ethyl 6-hydroxy-4-methylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 174.1256 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]+	175.132876	141.8
[M+Na]+	197.114818	147.3
[M-H]-	173.118324	140.3
[M+NH4]+	192.159423	161.5
[M+K]+	213.088758	147.1
[M+H-H2O]+	157.122860	136.9
[M+HCOO]-	219.123801	162.1
[M+CH3COO]-	233.139451	179.6
[M+Na-2H]-	195.100266	144.2
[M]+	174.12505142	144.6
[M]-	174.12614858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.