CID 131751115

5-pentyltetrahydro-2-oxo-3-furancarboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CCCCCC1CC(C(=O)O1)C(=O)O

InChI

InChI=1S/C10H16O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12)

InChIKey

RXLCOVRNIXYZMX-UHFFFAOYSA-N

Compound name

2-oxo-5-pentyloxolane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 200.10486 Da
Monoisotopic Mass: 2.9
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]+	201.112136	144.1
[M+Na]+	223.094078	150.5
[M-H]-	199.097584	146.6
[M+NH4]+	218.138683	163.2
[M+K]+	239.068018	150.2
[M+H-H2O]+	183.102120	139.3
[M+HCOO]-	245.103061	163.9
[M+CH3COO]-	259.118711	182.1
[M+Na-2H]-	221.079526	145.7
[M]+	200.10431142	145.4
[M]-	200.10540858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe