CID 4304158

2,6-dibromo-4-fluorophenyl isocyanate

Structural Information

Molecular Formula

C₇H₂Br₂FNO

SMILES

C1=C(C=C(C(=C1Br)N=C=O)Br)F

InChI

InChI=1S/C7H2Br2FNO/c8-5-1-4(10)2-6(9)7(5)11-3-12/h1-2H

InChIKey

NYPBOWHIPOBXBA-UHFFFAOYSA-N

Compound name

1,3-dibromo-5-fluoro-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 292.84872 Da
Monoisotopic Mass: 4.2
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]+	293.855996	135.1
[M+Na]+	315.837938	147.7
[M-H]-	291.841444	142.4
[M+NH4]+	310.882543	155.0
[M+K]+	331.811878	131.8
[M+H-H2O]+	275.845980	141.9
[M+HCOO]-	337.846921	153.6
[M+CH3COO]-	351.862571	205.3
[M+Na-2H]-	313.823386	142.9
[M]+	292.84817142	169.0
[M]-	292.84926858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe