CID 60146217

1347760-82-0

Structural Information

Molecular Formula

C₁₀H₁₆O₅

SMILES

C#CCOCCOCCOCCC(=O)O

InChI

InChI=1S/C10H16O5/c1-2-4-13-6-8-15-9-7-14-5-3-10(11)12/h1H,3-9H2,(H,11,12)

InChIKey

CJNSWLAJTZVSRB-UHFFFAOYSA-N

Compound name

3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 216.09978 Da
Monoisotopic Mass: -0.6
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]+	217.107056	142.6
[M+Na]+	239.088998	150.2
[M-H]-	215.092504	140.5
[M+NH4]+	234.133603	158.4
[M+K]+	255.062938	149.3
[M+H-H2O]+	199.097040	131.3
[M+HCOO]-	261.097981	158.9
[M+CH3COO]-	275.113631	192.6
[M+Na-2H]-	237.074446	145.9
[M]+	216.09923142	143.1
[M]-	216.10032858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe