CID 136360

562-46-9

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC1(CCC(=O)CC1=O)C

InChI

InChI=1S/C8H12O2/c1-8(2)4-3-6(9)5-7(8)10/h3-5H2,1-2H3

InChIKey

PLGPBTCNKJQJHQ-UHFFFAOYSA-N

Compound name

4,4-dimethylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 537
Patents: 140.08372 Da
Monoisotopic Mass: 0.9
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	125.6
[M+Na]+	163.07294	133.7
[M-H]-	139.07644	129.6
[M+NH4]+	158.11754	149.6
[M+K]+	179.04688	133.0
[M+H-H2O]+	123.08098	121.8
[M+HCOO]-	185.08192	147.1
[M+CH3COO]-	199.09757	173.5
[M+Na-2H]-	161.05839	131.5
[M]+	140.08317	123.5
[M]-	140.08427	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe