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

22
Patents

217.99425 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.001526 134.5
[M+Na]+ 240.983468 146.5
[M-H]- 216.986974 141.2
[M+NH4]+ 236.028073 158.9
[M+K]+ 256.957408 136.5
[M+H-H2O]+ 200.991510 136.5
[M+HCOO]- 262.992451 153.5
[M+CH3COO]- 277.008101 185.1
[M+Na-2H]- 238.968916 140.9
[M]+ 217.99370142 151.5
[M]- 217.99479858 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