CID 87398516

944561-45-9

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

C#CCOCCOCC(=O)O

InChI

InChI=1S/C7H10O4/c1-2-3-10-4-5-11-6-7(8)9/h1H,3-6H2,(H,8,9)

InChIKey

OFHMCWOCIIQXLU-UHFFFAOYSA-N

Compound name

2-(2-prop-2-ynoxyethoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 158.0579 Da
Monoisotopic Mass: -0.4
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]+	159.065176	129.1
[M+Na]+	181.047118	138.0
[M-H]-	157.050624	127.6
[M+NH4]+	176.091723	147.1
[M+K]+	197.021058	137.2
[M+H-H2O]+	141.055160	118.5
[M+HCOO]-	203.056101	146.0
[M+CH3COO]-	217.071751	182.7
[M+Na-2H]-	179.032566	133.7
[M]+	158.05735142	127.3
[M]-	158.05844858	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe