CID 3386643

2,4,6-tribromophenyl isocyanate

Structural Information

Molecular Formula

C₇H₂Br₃NO

SMILES

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

InChI

InChI=1S/C7H2Br3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

InChIKey

NGVBAZXOCBEMDK-UHFFFAOYSA-N

Compound name

1,3,5-tribromo-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 352.76865 Da
Monoisotopic Mass: 4.8
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]+	353.77593	134.8
[M+Na]+	375.75787	143.7
[M-H]-	351.76137	141.3
[M+NH4]+	370.80247	150.2
[M+K]+	391.73181	128.1
[M+H-H2O]+	335.76591	148.9
[M+HCOO]-	397.76685	147.3
[M+CH3COO]-	411.78250	221.5
[M+Na-2H]-	373.74332	141.2
[M]+	352.76810	176.1
[M]-	352.76920	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe