CID 91757748

1694731-93-5

Structural Information

Molecular Formula

C₁₁H₁₈O₆

SMILES

C#CCOCCOCCOCCOCC(=O)O

InChI

InChI=1S/C11H18O6/c1-2-3-14-4-5-15-6-7-16-8-9-17-10-11(12)13/h1H,3-10H2,(H,12,13)

InChIKey

MJRNNISHHNMYAE-UHFFFAOYSA-N

Compound name

2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 246.11034 Da
Monoisotopic Mass: -0.7
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]+	247.11762	147.9
[M+Na]+	269.09956	154.9
[M-H]-	245.10306	145.6
[M+NH4]+	264.14416	162.5
[M+K]+	285.07350	154.4
[M+H-H2O]+	229.10760	136.2
[M+HCOO]-	291.10854	164.0
[M+CH3COO]-	305.12419	197.1
[M+Na-2H]-	267.08501	150.9
[M]+	246.10979	150.0
[M]-	246.11089	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe