CID 81780

2,2,6-trimethylheptane-3,5-dione

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3

InChIKey

KLKRGCUPZROPPO-UHFFFAOYSA-N

Compound name

2,2,6-trimethylheptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 712
Patents: 170.13068 Da
Monoisotopic Mass: 2.2
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	138.6
[M+Na]+	193.119898	144.8
[M-H]-	169.123404	139.0
[M+NH4]+	188.164503	159.4
[M+K]+	209.093838	145.1
[M+H-H2O]+	153.127940	134.7
[M+HCOO]-	215.128881	157.7
[M+CH3COO]-	229.144531	183.6
[M+Na-2H]-	191.105346	140.9
[M]+	170.13013142	140.6
[M]-	170.13122858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe