CID 53534944

1-(4-bromophenyl)-3,3,3-trifluoropropan-1-ol

Structural Information

Molecular Formula
C9H8BrF3O
SMILES
C1=CC(=CC=C1C(CC(F)(F)F)O)Br
InChI
InChI=1S/C9H8BrF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4,8,14H,5H2
InChIKey
FWZFEMQGRLKIGH-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3,3,3-trifluoropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

267.97107 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.97835 151.9
[M+Na]+ 290.96029 163.2
[M-H]- 266.96379 153.3
[M+NH4]+ 286.00489 171.4
[M+K]+ 306.93423 151.2
[M+H-H2O]+ 250.96833 150.1
[M+HCOO]- 312.96927 167.1
[M+CH3COO]- 326.98492 190.6
[M+Na-2H]- 288.94574 156.9
[M]+ 267.97052 165.6
[M]- 267.97162 165.6
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