CID 12864800

2-hydroxy-3-propyl-2h-furan-5-one

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CCCC1=CC(=O)OC1O

InChI

InChI=1S/C7H10O3/c1-2-3-5-4-6(8)10-7(5)9/h4,7,9H,2-3H2,1H3

InChIKey

KQMCGGGTJKNIMC-UHFFFAOYSA-N

Compound name

2-hydroxy-3-propyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 806
Patents: 142.06299 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]+	143.070266	126.1
[M+Na]+	165.052208	135.0
[M-H]-	141.055714	129.5
[M+NH4]+	160.096813	147.9
[M+K]+	181.026148	134.8
[M+H-H2O]+	125.060250	121.9
[M+HCOO]-	187.061191	149.1
[M+CH3COO]-	201.076841	170.5
[M+Na-2H]-	163.037656	131.5
[M]+	142.06244142	127.7
[M]-	142.06353858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe