CID 138987492

5-(bromomethyl)-1-methyl-2-oxabicyclo[3.1.1]heptane

Structural Information

Molecular Formula
C8H13BrO
SMILES
CC12CC(C1)(CCO2)CBr
InChI
InChI=1S/C8H13BrO/c1-7-4-8(5-7,6-9)2-3-10-7/h2-6H2,1H3
InChIKey
IUCFRWHYYVJORC-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1-methyl-2-oxabicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.01498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.022256 137.7
[M+Na]+ 227.004198 146.9
[M-H]- 203.007704 140.9
[M+NH4]+ 222.048803 160.6
[M+K]+ 242.978138 141.6
[M+H-H2O]+ 187.012240 136.6
[M+HCOO]- 249.013181 149.6
[M+CH3COO]- 263.028831 151.7
[M+Na-2H]- 224.989646 152.2
[M]+ 204.01443142 166.5
[M]- 204.01552858 166.5
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

No patent data available for this compound.