CID 165996567

1-(bromomethyl)-5-phenyl-3-oxabicyclo[3.1.1]heptane

Structural Information

Molecular Formula
C13H15BrO
SMILES
C1C2(CC1(COC2)C3=CC=CC=C3)CBr
InChI
InChI=1S/C13H15BrO/c14-8-12-6-13(7-12,10-15-9-12)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
IGAVZJSZSDBZIC-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-5-phenyl-3-oxabicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.03064 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.03792 151.5
[M+Na]+ 289.01986 160.0
[M-H]- 265.02336 157.1
[M+NH4]+ 284.06446 171.8
[M+K]+ 304.99380 153.9
[M+H-H2O]+ 249.02790 148.5
[M+HCOO]- 311.02884 163.4
[M+CH3COO]- 325.04449 164.5
[M+Na-2H]- 287.00531 165.4
[M]+ 266.03009 179.6
[M]- 266.03119 179.6
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.