CID 20271204

2-bromo-4,4-dimethylcyclohexan-1-one

Structural Information

Molecular Formula
C8H13BrO
SMILES
CC1(CCC(=O)C(C1)Br)C
InChI
InChI=1S/C8H13BrO/c1-8(2)4-3-7(10)6(9)5-8/h6H,3-5H2,1-2H3
InChIKey
RDUXIRQZBLFPOW-UHFFFAOYSA-N
Compound name
2-bromo-4,4-dimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

204.01498 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.022256 135.0
[M+Na]+ 227.004198 146.0
[M-H]- 203.007704 141.3
[M+NH4]+ 222.048803 159.8
[M+K]+ 242.978138 136.1
[M+H-H2O]+ 187.012240 136.9
[M+HCOO]- 249.013181 153.6
[M+CH3COO]- 263.028831 183.0
[M+Na-2H]- 224.989646 141.7
[M]+ 204.01443142 150.9
[M]- 204.01552858 150.9
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