CID 4613277

2-fluoro-4-iodophenyl isocyanate

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1I)F)N=C=O

InChI

InChI=1S/C7H3FINO/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H

InChIKey

VBRWSMMFMURCHF-UHFFFAOYSA-N

Compound name

2-fluoro-4-iodo-1-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 262.92435 Da
Monoisotopic Mass: 3.5
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]+	263.93163	134.6
[M+Na]+	285.91357	137.4
[M-H]-	261.91707	131.9
[M+NH4]+	280.95817	151.2
[M+K]+	301.88751	141.3
[M+H-H2O]+	245.92161	124.5
[M+HCOO]-	307.92255	156.3
[M+CH3COO]-	321.93820	188.7
[M+Na-2H]-	283.89902	130.0
[M]+	262.92380	132.0
[M]-	262.92490	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe