CID 69698813

3,5,5-trimethyl-1,2-cyclopentanedione

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC1CC(C(=O)C1=O)(C)C

InChI

InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3

InChIKey

GGXVKCBZJYLSCZ-UHFFFAOYSA-N

Compound name

3,3,5-trimethylcyclopentane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 140.08372 Da
Monoisotopic Mass: 1.1
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]+	141.09100	128.8
[M+Na]+	163.07294	139.6
[M+NH4]+	158.11754	138.6
[M+K]+	179.04688	134.2
[M-H]-	139.07644	129.6
[M+Na-2H]-	161.05839	134.0
[M]+	140.08317	130.5
[M]-	140.08427	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe