CID 12914540

343864-16-4

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(C)C1CCC(=O)OCC1

InChI

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

InChIKey

DDGNHMWGQKMERH-UHFFFAOYSA-N

Compound name

5-propan-2-yloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 156.11504 Da
Monoisotopic Mass: 2.1
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	127.2
[M+Na]+	179.104258	130.5
[M-H]-	155.107764	131.9
[M+NH4]+	174.148863	145.4
[M+K]+	195.078198	135.4
[M+H-H2O]+	139.112300	122.8
[M+HCOO]-	201.113241	145.5
[M+CH3COO]-	215.128891	179.6
[M+Na-2H]-	177.089706	131.7
[M]+	156.11449142	122.3
[M]-	156.11558858	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe