CID 79008

3-bromo-1,1,1-trifluoroacetone

Structural Information

Molecular Formula

C₃H₂BrF₃O

SMILES

C(C(=O)C(F)(F)F)Br

InChI

InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2

InChIKey

ONZQYZKCUHFORE-UHFFFAOYSA-N

Compound name

3-bromo-1,1,1-trifluoropropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 8878
Patents: 189.9241 Da
Monoisotopic Mass: 1.9
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]+	190.93138	129.1
[M+Na]+	212.91332	141.6
[M-H]-	188.91682	129.1
[M+NH4]+	207.95792	152.2
[M+K]+	228.88726	131.7
[M+H-H2O]+	172.92136	128.4
[M+HCOO]-	234.92230	146.3
[M+CH3COO]-	248.93795	178.9
[M+Na-2H]-	210.89877	136.1
[M]+	189.92355	143.5
[M]-	189.92465	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe