CID 70700344

886364-44-9

Structural Information

Molecular Formula

C₇H₃BrF₃NO

SMILES

C1=C(C=NC=C1Br)C(=O)C(F)(F)F

InChI

InChI=1S/C7H3BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3H

InChIKey

DALOWJQZHSEOII-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 252.93501 Da
Monoisotopic Mass: 2.3
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]+	253.94229	142.8
[M+Na]+	275.92423	155.7
[M-H]-	251.92773	144.6
[M+NH4]+	270.96883	162.4
[M+K]+	291.89817	144.5
[M+H-H2O]+	235.93227	140.7
[M+HCOO]-	297.93321	159.2
[M+CH3COO]-	311.94886	189.1
[M+Na-2H]-	273.90968	149.8
[M]+	252.93446	157.6
[M]-	252.93556	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe