CID 558448

Xi-5-isopropyl-2(5h)-furanone

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CC(C)C1C=CC(=O)O1

InChI

InChI=1S/C7H10O2/c1-5(2)6-3-4-7(8)9-6/h3-6H,1-2H3

InChIKey

LWFKYUIZWLTJCA-UHFFFAOYSA-N

Compound name

2-propan-2-yl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 126.06808 Da
Monoisotopic Mass: 1.6
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]+	127.07536	123.5
[M+Na]+	149.05730	131.7
[M-H]-	125.06080	128.1
[M+NH4]+	144.10190	146.4
[M+K]+	165.03124	132.5
[M+H-H2O]+	109.06534	119.1
[M+HCOO]-	171.06628	146.8
[M+CH3COO]-	185.08193	170.8
[M+Na-2H]-	147.04275	128.7
[M]+	126.06753	124.5
[M]-	126.06863	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe