CID 170918284

4-(bromomethyl)-1-ethynyl-2-oxabicyclo(2.1.1)hexane

Structural Information

Molecular Formula
C8H9BrO
SMILES
C#CC12CC(C1)(CO2)CBr
InChI
InChI=1S/C8H9BrO/c1-2-8-3-7(4-8,5-9)6-10-8/h1H,3-6H2
InChIKey
RCPZCAJVAVBNOU-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1-ethynyl-2-oxabicyclo[2.1.1]hexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.98367 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99095 132.3
[M+Na]+ 222.97289 147.2
[M-H]- 198.97639 135.8
[M+NH4]+ 218.01749 155.9
[M+K]+ 238.94683 136.6
[M+H-H2O]+ 182.98093 127.6
[M+HCOO]- 244.98187 146.7
[M+CH3COO]- 258.99752 146.7
[M+Na-2H]- 220.95834 143.0
[M]+ 199.98312 155.4
[M]- 199.98422 155.4
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.