CID 131751114

5-(2-methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

CC(C)CC1CC(C(=O)O1)C(=O)O

InChI

InChI=1S/C9H14O4/c1-5(2)3-6-4-7(8(10)11)9(12)13-6/h5-7H,3-4H2,1-2H3,(H,10,11)

InChIKey

ODKYFEYTVOPOOV-UHFFFAOYSA-N

Compound name

5-(2-methylpropyl)-2-oxooxolane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.0892 Da
Monoisotopic Mass: 2.3
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]+	187.096476	139.6
[M+Na]+	209.078418	146.2
[M-H]-	185.081924	142.4
[M+NH4]+	204.123023	159.2
[M+K]+	225.052358	146.6
[M+H-H2O]+	169.086460	135.1
[M+HCOO]-	231.087401	158.7
[M+CH3COO]-	245.103051	180.1
[M+Na-2H]-	207.063866	140.5
[M]+	186.08865142	139.9
[M]-	186.08974858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe