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: 237
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]+	201.982096	136.6
[M+Na]+	223.964038	147.6
[M-H]-	199.967544	141.4
[M+NH4]+	219.008643	157.8
[M+K]+	239.937978	142.6
[M+H-H2O]+	183.972080	132.6
[M+HCOO]-	245.973021	154.8
[M+CH3COO]-	259.988671	186.2
[M+Na-2H]-	221.949486	143.3
[M]+	200.97427142	140.9
[M]-	200.97536858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe