CID 2733368

3,4-dichlorobenzyl isocyanate

Structural Information

Molecular Formula

C₈H₅Cl₂NO

SMILES

C1=CC(=C(C=C1CN=C=O)Cl)Cl

InChI

InChI=1S/C8H5Cl2NO/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2

InChIKey

WLNAHQZFPSSVTP-UHFFFAOYSA-N

Compound name

1,2-dichloro-4-(isocyanatomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 305
Patents: 200.97482 Da
Monoisotopic Mass: 4.3
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]+	201.98210	136.0
[M+Na]+	223.96404	151.1
[M+NH4]+	219.00864	145.4
[M+K]+	239.93798	142.6
[M-H]-	199.96754	139.1
[M+Na-2H]-	221.94949	144.3
[M]+	200.97427	139.7
[M]-	200.97537	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe