CID 293413

101931-62-8

Structural Information

Molecular Formula

C₆H₅BrF₆O₂

SMILES

C(C(=O)CBr)C(C(F)(F)F)(C(F)(F)F)O

InChI

InChI=1S/C6H5BrF6O2/c7-2-3(14)1-4(15,5(8,9)10)6(11,12)13/h15H,1-2H2

InChIKey

MTVWNJLYMMAKPQ-UHFFFAOYSA-N

Compound name

1-bromo-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 301.9377 Da
Monoisotopic Mass: 2.1
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]+	302.94498	158.6
[M+Na]+	324.92692	170.2
[M-H]-	300.93042	153.5
[M+NH4]+	319.97152	176.4
[M+K]+	340.90086	158.6
[M+H-H2O]+	284.93496	155.4
[M+HCOO]-	346.93590	167.6
[M+CH3COO]-	360.95155	195.0
[M+Na-2H]-	322.91237	162.9
[M]+	301.93715	168.0
[M]-	301.93825	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe