CID 22420039

Alpha-acetoxyoctanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CCCCCCC(C(=O)O)OC(=O)C

InChI

InChI=1S/C10H18O4/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13)

InChIKey

HMUBVMKCIZTMNB-UHFFFAOYSA-N

Compound name

2-acetyloxyoctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 202.12051 Da
Monoisotopic Mass: 2.6
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]+	203.127786	147.6
[M+Na]+	225.109728	152.6
[M-H]-	201.113234	145.9
[M+NH4]+	220.154333	165.9
[M+K]+	241.083668	152.6
[M+H-H2O]+	185.117770	142.4
[M+HCOO]-	247.118711	167.0
[M+CH3COO]-	261.134361	184.6
[M+Na-2H]-	223.095176	148.3
[M]+	202.11996142	150.9
[M]-	202.12105858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe