CID 200239

2-oxepanone, dimethyl-

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC1(CCCCOC1=O)C

InChI

InChI=1S/C8H14O2/c1-8(2)5-3-4-6-10-7(8)9/h3-6H2,1-2H3

InChIKey

LROFMHLJBOIJHA-UHFFFAOYSA-N

Compound name

3,3-dimethyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 700
Patents: 142.09938 Da
Monoisotopic Mass: 1.8
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]+	143.106656	122.5
[M+Na]+	165.088598	127.2
[M-H]-	141.092104	127.5
[M+NH4]+	160.133203	143.1
[M+K]+	181.062538	131.6
[M+H-H2O]+	125.096640	118.6
[M+HCOO]-	187.097581	141.9
[M+CH3COO]-	201.113231	175.5
[M+Na-2H]-	163.074046	129.6
[M]+	142.09883142	118.0
[M]-	142.09992858	118.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe