CID 14368495

1,5-dichloro-2-isocyanato-4-methoxybenzene

Structural Information

Molecular Formula

C₈H₅Cl₂NO₂

SMILES

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

InChI

InChI=1S/C8H5Cl2NO2/c1-13-8-3-7(11-4-12)5(9)2-6(8)10/h2-3H,1H3

InChIKey

PCUHBQYQBFOLNB-UHFFFAOYSA-N

Compound name

1,5-dichloro-2-isocyanato-4-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 216.96973 Da
Monoisotopic Mass: 3.9
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]+	217.97701	138.4
[M+Na]+	239.95895	153.4
[M+NH4]+	235.00355	147.3
[M+K]+	255.93289	145.6
[M-H]-	215.96245	141.1
[M+Na-2H]-	237.94440	146.1
[M]+	216.96918	141.9
[M]-	216.97028	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe