CID 543510

3-(bromomethyl)cyclohexan-1-one

Structural Information

Molecular Formula
C7H11BrO
SMILES
C1CC(CC(=O)C1)CBr
InChI
InChI=1S/C7H11BrO/c8-5-6-2-1-3-7(9)4-6/h6H,1-5H2
InChIKey
ZVMYQUMJSXFDFT-UHFFFAOYSA-N
Compound name
3-(bromomethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.99933 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00661 133.8
[M+Na]+ 212.98855 143.5
[M-H]- 188.99205 139.5
[M+NH4]+ 208.03315 156.9
[M+K]+ 228.96249 133.5
[M+H-H2O]+ 172.99659 134.7
[M+HCOO]- 234.99753 152.7
[M+CH3COO]- 249.01318 179.5
[M+Na-2H]- 210.97400 140.4
[M]+ 189.99878 148.6
[M]- 189.99988 148.6
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

No patent data available for this compound.