CID 23533542

625099-31-2

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1(COCCC1=O)C

InChI

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

InChIKey

BNTLPZXIKVNRMC-UHFFFAOYSA-N

Compound name

3,3-dimethyloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 168
Patents: 128.08372 Da
Monoisotopic Mass: 0.5
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]+	129.090996	123.3
[M+Na]+	151.072938	130.6
[M-H]-	127.076444	127.7
[M+NH4]+	146.117543	146.2
[M+K]+	167.046878	131.7
[M+H-H2O]+	111.080980	119.2
[M+HCOO]-	173.081921	144.0
[M+CH3COO]-	187.097571	170.1
[M+Na-2H]-	149.058386	131.3
[M]+	128.08317142	121.7
[M]-	128.08426858	121.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe