CID 117380288

3-(4-bromo-2,6-difluorophenyl)propan-1-ol

Structural Information

Molecular Formula
C9H9BrF2O
SMILES
C1=C(C=C(C(=C1F)CCCO)F)Br
InChI
InChI=1S/C9H9BrF2O/c10-6-4-8(11)7(2-1-3-13)9(12)5-6/h4-5,13H,1-3H2
InChIKey
XXUTVIXQLDIRHA-UHFFFAOYSA-N
Compound name
3-(4-bromo-2,6-difluorophenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

249.98048 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.987756 145.2
[M+Na]+ 272.969698 157.9
[M-H]- 248.973204 148.1
[M+NH4]+ 268.014303 165.9
[M+K]+ 288.943638 145.6
[M+H-H2O]+ 232.977740 144.0
[M+HCOO]- 294.978681 163.8
[M+CH3COO]- 308.994331 189.7
[M+Na-2H]- 270.955146 150.3
[M]+ 249.97993142 161.9
[M]- 249.98102858 161.9
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

patents stripe