CID 4649127

2,4-dibromophenyl isocyanate

Structural Information

Molecular Formula

C₇H₃Br₂NO

SMILES

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

InChI

InChI=1S/C7H3Br2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H

InChIKey

CGEZHWIPFKRZBF-UHFFFAOYSA-N

Compound name

2,4-dibromo-1-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 274.85815 Da
Monoisotopic Mass: 4.1
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]+	275.865426	131.3
[M+Na]+	297.847368	143.2
[M-H]-	273.850874	139.4
[M+NH4]+	292.891973	151.6
[M+K]+	313.821308	127.8
[M+H-H2O]+	257.855410	138.8
[M+HCOO]-	319.856351	150.7
[M+CH3COO]-	333.872001	202.4
[M+Na-2H]-	295.832816	140.3
[M]+	274.85760142	165.8
[M]-	274.85869858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe