CID 63936067

2-methoxy-1-(oxan-4-yl)ethan-1-one

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

COCC(=O)C1CCOCC1

InChI

InChI=1S/C8H14O3/c1-10-6-8(9)7-2-4-11-5-3-7/h7H,2-6H2,1H3

InChIKey

YUPGISRNEYYNMT-UHFFFAOYSA-N

Compound name

2-methoxy-1-(oxan-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 158.0943 Da
Monoisotopic Mass: 0.1
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]+	159.101576	133.2
[M+Na]+	181.083518	137.9
[M-H]-	157.087024	136.6
[M+NH4]+	176.128123	152.4
[M+K]+	197.057458	139.3
[M+H-H2O]+	141.091560	127.5
[M+HCOO]-	203.092501	152.7
[M+CH3COO]-	217.108151	175.4
[M+Na-2H]-	179.068966	138.8
[M]+	158.09375142	132.1
[M]-	158.09484858	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe