CID 11332565

4208-54-2

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CC(C)(C)C(=O)C1=CC=CO1

InChI

InChI=1S/C9H12O2/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3

InChIKey

KUMBYTKNBWARAD-UHFFFAOYSA-N

Compound name

1-(furan-2-yl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 152.08372 Da
Monoisotopic Mass: 1.9
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]+	153.090996	131.2
[M+Na]+	175.072938	139.2
[M-H]-	151.076444	135.8
[M+NH4]+	170.117543	153.0
[M+K]+	191.046878	139.7
[M+H-H2O]+	135.080980	126.9
[M+HCOO]-	197.081921	153.7
[M+CH3COO]-	211.097571	175.0
[M+Na-2H]-	173.058386	137.8
[M]+	152.08317142	133.4
[M]-	152.08426858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe