CID 28319

2-(octyloxy)acetic acid

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCCCCCOCC(=O)O

InChI

InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-13-9-10(11)12/h2-9H2,1H3,(H,11,12)

InChIKey

HPSBYYHIHGQARI-UHFFFAOYSA-N

Compound name

2-octoxyacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 118
Patents: 188.14125 Da
Monoisotopic Mass: 3.1
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]+	189.148526	145.8
[M+Na]+	211.130468	151.0
[M-H]-	187.133974	144.0
[M+NH4]+	206.175073	164.9
[M+K]+	227.104408	150.0
[M+H-H2O]+	171.138510	140.6
[M+HCOO]-	233.139451	166.7
[M+CH3COO]-	247.155101	182.4
[M+Na-2H]-	209.115916	149.0
[M]+	188.14070142	149.7
[M]-	188.14179858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe