CID 23527396

202134-57-4

Structural Information

Molecular Formula

C₁₀H₇BrF₆O

SMILES

C1=CC(=CC=C1CBr)C(C(F)(F)F)(C(F)(F)F)O

InChI

InChI=1S/C10H7BrF6O/c11-5-6-1-3-7(4-2-6)8(18,9(12,13)14)10(15,16)17/h1-4,18H,5H2

InChIKey

LVLBRKWIJOFEHS-UHFFFAOYSA-N

Compound name

2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 335.95844 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.96572	169.7
[M+Na]+	358.94766	181.7
[M-H]-	334.95116	167.6
[M+NH4]+	353.99226	186.4
[M+K]+	374.92160	168.7
[M+H-H2O]+	318.95570	165.8
[M+HCOO]-	380.95664	179.3
[M+CH3COO]-	394.97229	201.1
[M+Na-2H]-	356.93311	174.5
[M]+	335.95789	179.0
[M]-	335.95899	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe