CID 147604

35298-48-7

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC1(C(=O)C=CO1)C

InChI

InChI=1S/C6H8O2/c1-6(2)5(7)3-4-8-6/h3-4H,1-2H3

InChIKey

HVNICCSXGONRCB-UHFFFAOYSA-N

Compound name

2,2-dimethylfuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 284
Patents: 112.05243 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]+	113.05971	116.4
[M+Na]+	135.04165	126.2
[M-H]-	111.04515	121.5
[M+NH4]+	130.08625	142.0
[M+K]+	151.01559	127.1
[M+H-H2O]+	95.049690	113.2
[M+HCOO]-	157.05063	141.1
[M+CH3COO]-	171.06628	166.5
[M+Na-2H]-	133.02710	124.8
[M]+	112.05188	118.0
[M]-	112.05298	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe