CID 19870806

625099-33-4

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1COCC(C1=O)C

InChI

InChI=1S/C7H12O2/c1-5-3-9-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3

InChIKey

VFPBFBJZAMZMKJ-UHFFFAOYSA-N

Compound name

3,5-dimethyloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 128.08372 Da
Monoisotopic Mass: 0.7
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	123.8
[M+Na]+	151.07294	131.2
[M-H]-	127.07644	128.1
[M+NH4]+	146.11754	145.0
[M+K]+	167.04688	131.9
[M+H-H2O]+	111.08098	119.1
[M+HCOO]-	173.08192	144.4
[M+CH3COO]-	187.09757	171.7
[M+Na-2H]-	149.05839	129.9
[M]+	128.08317	122.3
[M]-	128.08427	122.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe