CID 50989180

2-bromo-4-isocyanato-1-methoxybenzene

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

COC1=C(C=C(C=C1)N=C=O)Br

InChI

InChI=1S/C8H6BrNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3

InChIKey

KTFUODBECRKEIE-UHFFFAOYSA-N

Compound name

2-bromo-4-isocyanato-1-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 226.95819 Da
Monoisotopic Mass: 3.4
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]+	227.96547	137.6
[M+Na]+	249.94741	141.4
[M+NH4]+	244.99201	142.3
[M+K]+	265.92135	141.0
[M-H]-	225.95091	138.7
[M+Na-2H]-	247.93286	141.9
[M]+	226.95764	137.2
[M]-	226.95874	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe