CID 83049483

1195510-16-7

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

CCCC1C(=O)C2=C(O1)C=CC(=C2)C

InChI

InChI=1S/C12H14O2/c1-3-4-11-12(13)9-7-8(2)5-6-10(9)14-11/h5-7,11H,3-4H2,1-2H3

InChIKey

QFMPJDSBXOAFFD-UHFFFAOYSA-N

Compound name

5-methyl-2-propyl-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 190.09938 Da
Monoisotopic Mass: 3.1
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]+	191.10666	139.6
[M+Na]+	213.08860	149.3
[M-H]-	189.09210	145.3
[M+NH4]+	208.13320	161.6
[M+K]+	229.06254	147.6
[M+H-H2O]+	173.09664	134.9
[M+HCOO]-	235.09758	162.2
[M+CH3COO]-	249.11323	184.7
[M+Na-2H]-	211.07405	144.9
[M]+	190.09883	142.7
[M]-	190.09993	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe