CID 137942465

4-(3-bromo-2,2-difluoropropanoyl)benzonitrile

Structural Information

Molecular Formula

C₁₀H₆BrF₂NO

SMILES

C1=CC(=CC=C1C#N)C(=O)C(CBr)(F)F

InChI

InChI=1S/C10H6BrF2NO/c11-6-10(12,13)9(15)8-3-1-7(5-14)2-4-8/h1-4H,6H2

InChIKey

MIGGSYFAPGLMLV-UHFFFAOYSA-N

Compound name

4-(3-bromo-2,2-difluoropropanoyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.96008 Da
Monoisotopic Mass: 2.8
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]+	273.967356	149.6
[M+Na]+	295.949298	162.7
[M-H]-	271.952804	151.8
[M+NH4]+	290.993903	167.2
[M+K]+	311.923238	150.8
[M+H-H2O]+	255.957340	141.5
[M+HCOO]-	317.958281	166.3
[M+CH3COO]-	331.973931	204.7
[M+Na-2H]-	293.934746	154.9
[M]+	272.95953142	159.4
[M]-	272.96062858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.