CID 11559

Alpha-angelica lactone

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

CC1=CCC(=O)O1

InChI

InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3

InChIKey

QOTQFLOTGBBMEX-UHFFFAOYSA-N

Compound name

5-methyl-3H-furan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 24
References: 2449
Patents: 98.03678 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]+	99.044056	115.0
[M+Na]+	121.02600	126.8
[M+NH4]+	116.07060	124.1
[M+K]+	136.99994	123.6
[M-H]-	97.029504	117.6
[M+Na-2H]-	119.01145	120.4
[M]+	98.036231	117.3
[M]-	98.037329	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe