CID 89285

20194-70-1

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC1CCOC(C1)CC(=O)C

InChI

InChI=1S/C9H16O2/c1-7-3-4-11-9(5-7)6-8(2)10/h7,9H,3-6H2,1-2H3

InChIKey

LBOQZBRHNXPXIY-UHFFFAOYSA-N

Compound name

1-(4-methyloxan-2-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 29
Patents: 156.11504 Da
Monoisotopic Mass: 1.1
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]+	157.122316	134.2
[M+Na]+	179.104258	139.5
[M-H]-	155.107764	137.8
[M+NH4]+	174.148863	153.9
[M+K]+	195.078198	140.2
[M+H-H2O]+	139.112300	128.9
[M+HCOO]-	201.113241	153.2
[M+CH3COO]-	215.128891	177.5
[M+Na-2H]-	177.089706	138.6
[M]+	156.11449142	132.4
[M]-	156.11558858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe