CID 11275264

2,7-dimethyloctane-3,6-dione

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

InChI=1S/C10H18O2/c1-7(2)9(11)5-6-10(12)8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

AYNYXNUAKHOIIF-UHFFFAOYSA-N

Compound name

2,7-dimethyloctane-3,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 170.13068 Da
Monoisotopic Mass: 1.6
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]+	171.137956	140.3
[M+Na]+	193.119898	145.7
[M-H]-	169.123404	140.4
[M+NH4]+	188.164503	160.7
[M+K]+	209.093838	146.0
[M+H-H2O]+	153.127940	135.7
[M+HCOO]-	215.128881	159.8
[M+CH3COO]-	229.144531	184.9
[M+Na-2H]-	191.105346	140.5
[M]+	170.13013142	142.1
[M]-	170.13122858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe