CID 88878522

Propargyl-peg2-acid

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

C#CCOCCOCCC(=O)O

InChI

InChI=1S/C8H12O4/c1-2-4-11-6-7-12-5-3-8(9)10/h1H,3-7H2,(H,9,10)

InChIKey

NNWHATPXNWOQKD-UHFFFAOYSA-N

Compound name

3-(2-prop-2-ynoxyethoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 172.07356 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]+	173.08084	134.7
[M+Na]+	195.06278	143.4
[M+NH4]+	190.10738	137.3
[M+K]+	211.03672	136.4
[M-H]-	171.06628	124.6
[M+Na-2H]-	193.04823	134.2
[M]+	172.07301	131.9
[M]-	172.07411	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe