CID 21823070

5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane

Structural Information

Molecular Formula
C12H14Br2O2
SMILES
C1C(COC(O1)C2=CC=CC=C2)(CBr)CBr
InChI
InChI=1S/C12H14Br2O2/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
VGUUZSMFETVOJZ-UHFFFAOYSA-N
Compound name
5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

347.93604 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.94332 157.1
[M+Na]+ 370.92526 165.4
[M-H]- 346.92876 166.4
[M+NH4]+ 365.96986 173.8
[M+K]+ 386.89920 153.2
[M+H-H2O]+ 330.93330 165.6
[M+HCOO]- 392.93424 169.6
[M+CH3COO]- 406.94989 207.8
[M+Na-2H]- 368.91071 164.9
[M]+ 347.93549 190.7
[M]- 347.93659 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe