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]+ 205.02226 137.7
[M+Na]+ 227.00420 146.9
[M-H]- 203.00770 140.9
[M+NH4]+ 222.04880 160.6
[M+K]+ 242.97814 141.6
[M+H-H2O]+ 187.01224 136.6
[M+HCOO]- 249.01318 149.6
[M+CH3COO]- 263.02883 151.7
[M+Na-2H]- 224.98965 152.2
[M]+ 204.01443 166.5
[M]- 204.01553 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.