CID 70700

1118-71-4

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

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

InChI

InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3

InChIKey

YRAJNWYBUCUFBD-UHFFFAOYSA-N

Compound name

2,2,6,6-tetramethylheptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 33
References: 13309
Patents: 184.14633 Da
Monoisotopic Mass: 2.6
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]+	185.153606	141.9
[M+Na]+	207.135548	148.4
[M-H]-	183.139054	142.4
[M+NH4]+	202.180153	162.4
[M+K]+	223.109488	148.5
[M+H-H2O]+	167.143590	138.5
[M+HCOO]-	229.144531	160.1
[M+CH3COO]-	243.160181	185.4
[M+Na-2H]-	205.120996	145.9
[M]+	184.14578142	144.4
[M]-	184.14687858	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe