CID 1738159

1194-16-7

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1(CC(=O)CCO1)C

InChI

InChI=1S/C7H12O2/c1-7(2)5-6(8)3-4-9-7/h3-5H2,1-2H3

InChIKey

BWMNOXJVRHGUQM-UHFFFAOYSA-N

Compound name

2,2-dimethyloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 888
Patents: 128.08372 Da
Monoisotopic Mass: 0.2
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]+	129.09100	125.3
[M+Na]+	151.07294	137.0
[M+NH4]+	146.11754	135.7
[M+K]+	167.04688	129.8
[M-H]-	127.07644	128.5
[M+Na-2H]-	149.05839	131.9
[M]+	128.08317	128.0
[M]-	128.08427	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe