CID 112295

69725-37-7

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CC(C)CC(=O)CC(=O)C(C)(C)C

InChI

InChI=1S/C11H20O2/c1-8(2)6-9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3

InChIKey

KEBPOWLGOOTMPK-UHFFFAOYSA-N

Compound name

2,2,7-trimethyloctane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 207
Patents: 184.14633 Da
Monoisotopic Mass: 2.5
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]+	185.153606	143.4
[M+Na]+	207.135548	149.2
[M-H]-	183.139054	143.6
[M+NH4]+	202.180153	163.6
[M+K]+	223.109488	149.2
[M+H-H2O]+	167.143590	139.3
[M+HCOO]-	229.144531	162.1
[M+CH3COO]-	243.160181	186.6
[M+Na-2H]-	205.120996	145.2
[M]+	184.14578142	145.8
[M]-	184.14687858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe