CID 566652

2-bromocyclooctan-1-one

Structural Information

Molecular Formula
C8H13BrO
SMILES
C1CCCC(=O)C(CC1)Br
InChI
InChI=1S/C8H13BrO/c9-7-5-3-1-2-4-6-8(7)10/h7H,1-6H2
InChIKey
NOOBPZPTDOIEMT-UHFFFAOYSA-N
Compound name
2-bromocyclooctan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

204.01498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.022256 144.4
[M+Na]+ 227.004198 150.3
[M-H]- 203.007704 147.3
[M+NH4]+ 222.048803 154.6
[M+K]+ 242.978138 147.0
[M+H-H2O]+ 187.012240 143.9
[M+HCOO]- 249.013181 152.7
[M+CH3COO]- 263.028831 221.8
[M+Na-2H]- 224.989646 145.6
[M]+ 204.01443142 150.4
[M]- 204.01552858 150.4
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