CID 3020787

Ethyl 3-hydroxy-3-methyloctanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCCC(C)(CC(=O)OCC)O

InChI

InChI=1S/C11H22O3/c1-4-6-7-8-11(3,13)9-10(12)14-5-2/h13H,4-9H2,1-3H3

InChIKey

LCKZWDMZQOHLGB-UHFFFAOYSA-N

Compound name

ethyl 3-hydroxy-3-methyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 202.15689 Da
Monoisotopic Mass: 2.3
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]+	203.164166	150.3
[M+Na]+	225.146108	155.6
[M-H]-	201.149614	148.7
[M+NH4]+	220.190713	169.1
[M+K]+	241.120048	154.8
[M+H-H2O]+	185.154150	145.7
[M+HCOO]-	247.155091	169.4
[M+CH3COO]-	261.170741	185.1
[M+Na-2H]-	223.131556	153.7
[M]+	202.15634142	154.1
[M]-	202.15743858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe