CID 3548244

3-(octyloxy)-propionic acid

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCCCCCOCCC(=O)O

InChI

InChI=1S/C11H22O3/c1-2-3-4-5-6-7-9-14-10-8-11(12)13/h2-10H2,1H3,(H,12,13)

InChIKey

HEGJNIDWGDSHDA-UHFFFAOYSA-N

Compound name

3-octoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 202.15689 Da
Monoisotopic Mass: 3.0
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]+	203.16417	150.4
[M+Na]+	225.14611	155.2
[M-H]-	201.14961	148.4
[M+NH4]+	220.19071	168.9
[M+K]+	241.12005	154.0
[M+H-H2O]+	185.15415	145.0
[M+HCOO]-	247.15509	171.0
[M+CH3COO]-	261.17074	185.4
[M+Na-2H]-	223.13156	153.0
[M]+	202.15634	154.7
[M]-	202.15744	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe