CID 12426258

1-bromobicyclo[3.3.1]nonan-3-one

Structural Information

Molecular Formula
C9H13BrO
SMILES
C1CC2CC(=O)CC(C1)(C2)Br
InChI
InChI=1S/C9H13BrO/c10-9-3-1-2-7(5-9)4-8(11)6-9/h7H,1-6H2
InChIKey
QPXRGUYAQFPXGX-UHFFFAOYSA-N
Compound name
1-bromobicyclo[3.3.1]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

216.01498 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.022256 141.2
[M+Na]+ 239.004198 150.5
[M-H]- 215.007704 146.2
[M+NH4]+ 234.048803 166.5
[M+K]+ 254.978138 140.3
[M+H-H2O]+ 199.012240 142.8
[M+HCOO]- 261.013181 156.4
[M+CH3COO]- 275.028831 184.1
[M+Na-2H]- 236.989646 149.5
[M]+ 216.01443142 155.0
[M]- 216.01552858 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe