CID 24846218

102367-21-5

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

CCC(C)(C#C)OC(=O)CCC(=O)O

InChI

InChI=1S/C10H14O4/c1-4-10(3,5-2)14-9(13)7-6-8(11)12/h1H,5-7H2,2-3H3,(H,11,12)

InChIKey

PQNZKIOZMOGZND-UHFFFAOYSA-N

Compound name

4-(3-methylpent-1-yn-3-yloxy)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.0892 Da
Monoisotopic Mass: 0.8
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]+	199.096476	144.9
[M+Na]+	221.078418	153.0
[M-H]-	197.081924	143.3
[M+NH4]+	216.123023	161.5
[M+K]+	237.052358	152.0
[M+H-H2O]+	181.086460	134.6
[M+HCOO]-	243.087401	158.8
[M+CH3COO]-	257.103051	190.4
[M+Na-2H]-	219.063866	147.2
[M]+	198.08865142	142.2
[M]-	198.08974858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.