CID 54387294

2-bromo-4,4-dimethylcyclohexane-1,3-dione

Structural Information

Molecular Formula
C8H11BrO2
SMILES
CC1(CCC(=O)C(C1=O)Br)C
InChI
InChI=1S/C8H11BrO2/c1-8(2)4-3-5(10)6(9)7(8)11/h6H,3-4H2,1-2H3
InChIKey
VECZBRLUEAFWGF-UHFFFAOYSA-N
Compound name
2-bromo-4,4-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

217.99425 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe