CID 121228124

1803779-04-5

Structural Information

Molecular Formula

C₈H₄Br₂FN

SMILES

C1=C(C=C(C(=C1F)Br)Br)CC#N

InChI

InChI=1S/C8H4Br2FN/c9-6-3-5(1-2-12)4-7(11)8(6)10/h3-4H,1H2

InChIKey

HQVKLSOWNDQWOC-UHFFFAOYSA-N

Compound name

2-(3,4-dibromo-5-fluorophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.86945 Da
Monoisotopic Mass: 3.1
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]+	291.87673	128.2
[M+Na]+	313.85867	142.2
[M-H]-	289.86217	131.8
[M+NH4]+	308.90327	146.0
[M+K]+	329.83261	126.1
[M+H-H2O]+	273.86671	129.5
[M+HCOO]-	335.86765	145.5
[M+CH3COO]-	349.88330	212.0
[M+Na-2H]-	311.84412	135.3
[M]+	290.86890	154.3
[M]-	290.87000	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.