CID 68356480

Schembl12695232

Structural Information

Molecular Formula
C14H19BrO2
SMILES
CCCCC1COC(OC1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H19BrO2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h5-8,11,14H,2-4,9-10H2,1H3
InChIKey
IJHLOABINJJRRL-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-butyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

298.05685 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06413 165.2
[M+Na]+ 321.04607 173.6
[M-H]- 297.04957 174.5
[M+NH4]+ 316.09067 181.6
[M+K]+ 337.02001 164.9
[M+H-H2O]+ 281.05411 164.2
[M+HCOO]- 343.05505 181.4
[M+CH3COO]- 357.07070 198.9
[M+Na-2H]- 319.03152 171.0
[M]+ 298.05630 183.4
[M]- 298.05740 183.4
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.