CID 2733364

2-bromo-4,6-difluorophenyl isocyanate

Structural Information

Molecular Formula

C₇H₂BrF₂NO

SMILES

C1=C(C=C(C(=C1F)N=C=O)Br)F

InChI

InChI=1S/C7H2BrF2NO/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H

InChIKey

NPRYGRLJCFTSBA-UHFFFAOYSA-N

Compound name

1-bromo-3,5-difluoro-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 232.92879 Da
Monoisotopic Mass: 3.6
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]+	233.93607	134.7
[M+Na]+	255.91801	148.9
[M-H]-	231.92151	140.7
[M+NH4]+	250.96261	157.1
[M+K]+	271.89195	137.5
[M+H-H2O]+	215.92605	133.0
[M+HCOO]-	277.92699	158.2
[M+CH3COO]-	291.94264	191.2
[M+Na-2H]-	253.90346	142.3
[M]+	232.92824	152.3
[M]-	232.92934	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe