CID 70958

1195-91-1

Structural Information

Molecular Formula

C₈H₁₁BrO₂

SMILES

CC1(CC(=O)C(C(=O)C1)Br)C

InChI

InChI=1S/C8H11BrO2/c1-8(2)3-5(10)7(9)6(11)4-8/h7H,3-4H2,1-2H3

InChIKey

OCXANUSFMRALNG-UHFFFAOYSA-N

Compound name

2-bromo-5,5-dimethylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 217.99425 Da
Monoisotopic Mass: 1.7
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]+	219.00153	134.5
[M+Na]+	240.98347	146.5
[M-H]-	216.98697	141.2
[M+NH4]+	236.02807	158.9
[M+K]+	256.95741	136.5
[M+H-H2O]+	200.99151	136.5
[M+HCOO]-	262.99245	153.5
[M+CH3COO]-	277.00810	185.1
[M+Na-2H]-	238.96892	140.9
[M]+	217.99370	151.5
[M]-	217.99480	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe