CID 4612708

2,4-dichlorobenzyl isocyanate

Structural Information

Molecular Formula

C₈H₅Cl₂NO

SMILES

C1=CC(=C(C=C1Cl)Cl)CN=C=O

InChI

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

InChIKey

FUIUATRKBRZCQD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 212
Patents: 200.97482 Da
Monoisotopic Mass: 4.2
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

No literature data available for this compound.

Patent stripe

patents stripe