CID 18371062

5-heptyltetrahydro-2-oxo-3-furancarboxylic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

CCCCCCCC1CC(C(=O)O1)C(=O)O

InChI

InChI=1S/C12H20O4/c1-2-3-4-5-6-7-9-8-10(11(13)14)12(15)16-9/h9-10H,2-8H2,1H3,(H,13,14)

InChIKey

FCCIDBCBPCNABK-UHFFFAOYSA-N

Compound name

5-heptyl-2-oxooxolane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 228.13615 Da
Monoisotopic Mass: 4.0
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]+	229.143426	153.5
[M+Na]+	251.125368	159.0
[M-H]-	227.128874	155.6
[M+NH4]+	246.169973	171.4
[M+K]+	267.099308	158.2
[M+H-H2O]+	211.133410	148.3
[M+HCOO]-	273.134351	172.6
[M+CH3COO]-	287.150001	188.2
[M+Na-2H]-	249.110816	154.0
[M]+	228.13560142	155.5
[M]-	228.13669858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe