CID 112699145

3-(4-bromophenyl)-1,1-difluoropropan-2-ol

Structural Information

Molecular Formula
C9H9BrF2O
SMILES
C1=CC(=CC=C1CC(C(F)F)O)Br
InChI
InChI=1S/C9H9BrF2O/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8-9,13H,5H2
InChIKey
VENJKVUBAIINLJ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1,1-difluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.98048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.987756 147.7
[M+Na]+ 272.969698 158.1
[M-H]- 248.973204 150.1
[M+NH4]+ 268.014303 167.7
[M+K]+ 288.943638 146.7
[M+H-H2O]+ 232.977740 146.3
[M+HCOO]- 294.978681 164.4
[M+CH3COO]- 308.994331 189.1
[M+Na-2H]- 270.955146 151.6
[M]+ 249.97993142 162.5
[M]- 249.98102858 162.5
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.