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]+ 200.990946 132.3
[M+Na]+ 222.972888 147.2
[M-H]- 198.976394 135.8
[M+NH4]+ 218.017493 155.9
[M+K]+ 238.946828 136.6
[M+H-H2O]+ 182.980930 127.6
[M+HCOO]- 244.981871 146.7
[M+CH3COO]- 258.997521 146.7
[M+Na-2H]- 220.958336 143.0
[M]+ 199.98312142 155.4
[M]- 199.98421858 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.