CID 10821825

27610-88-4

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

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

InChI

InChI=1S/C12H22O2/c1-11(2,3)9(13)7-8-10(14)12(4,5)6/h7-8H2,1-6H3

InChIKey

BCOLMMBVEKNDLK-UHFFFAOYSA-N

Compound name

2,2,7,7-tetramethyloctane-3,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 86
Patents: 198.16199 Da
Monoisotopic Mass: 2.3
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]+	199.169266	146.7
[M+Na]+	221.151208	152.8
[M-H]-	197.154714	147.0
[M+NH4]+	216.195813	166.6
[M+K]+	237.125148	152.6
[M+H-H2O]+	181.159250	143.0
[M+HCOO]-	243.160191	164.5
[M+CH3COO]-	257.175841	188.5
[M+Na-2H]-	219.136656	150.1
[M]+	198.16144142	149.5
[M]-	198.16253858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe