CID 58281034

944561-46-0

Structural Information

Molecular Formula

C₉H₁₄O₅

SMILES

C#CCOCCOCCOCC(=O)O

InChI

InChI=1S/C9H14O5/c1-2-3-12-4-5-13-6-7-14-8-9(10)11/h1H,3-8H2,(H,10,11)

InChIKey

FWONAGPFSKACQC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 202.08412 Da
Monoisotopic Mass: -0.5
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]+	203.091396	138.7
[M+Na]+	225.073338	146.6
[M-H]-	201.076844	136.7
[M+NH4]+	220.117943	155.0
[M+K]+	241.047278	146.0
[M+H-H2O]+	185.081380	127.5
[M+HCOO]-	247.082321	155.2
[M+CH3COO]-	261.097971	189.9
[M+Na-2H]-	223.058786	142.4
[M]+	202.08357142	138.8
[M]-	202.08466858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe