CID 2736355

92737-01-4

Structural Information

Molecular Formula

C₄H₂BrF₅O

SMILES

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

InChI

InChI=1S/C4H2BrF5O/c5-1-2(11)3(6,7)4(8,9)10/h1H2

InChIKey

HHGIRNBWKHUFNA-UHFFFAOYSA-N

Compound name

1-bromo-3,3,4,4,4-pentafluorobutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 239.92091 Da
Monoisotopic Mass: 2.5
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]+	240.92819	141.8
[M+Na]+	262.91013	154.3
[M-H]-	238.91363	139.3
[M+NH4]+	257.95473	162.7
[M+K]+	278.88407	143.6
[M+H-H2O]+	222.91817	139.5
[M+HCOO]-	284.91911	155.1
[M+CH3COO]-	298.93476	187.5
[M+Na-2H]-	260.89558	147.4
[M]+	239.92036	153.2
[M]-	239.92146	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe