CID 12730530

2-butyl-4-hydroxy-5-methyl-3(2h)-furanone

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCCCC1C(=O)C(=C(O1)C)O

InChI

InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3

InChIKey

NSQYDLCQAQCMGE-UHFFFAOYSA-N

Compound name

2-butyl-4-hydroxy-5-methylfuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 234
Patents: 170.0943 Da
Monoisotopic Mass: 2.1
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]+	171.101576	134.9
[M+Na]+	193.083518	143.8
[M-H]-	169.087024	138.3
[M+NH4]+	188.128123	155.9
[M+K]+	209.057458	143.1
[M+H-H2O]+	153.091560	130.6
[M+HCOO]-	215.092501	157.1
[M+CH3COO]-	229.108151	177.8
[M+Na-2H]-	191.068966	138.5
[M]+	170.09375142	137.6
[M]-	170.09484858	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe