CID 2733323

4-isocyanatobenzoyl chloride

Structural Information

Molecular Formula

C₈H₄ClNO₂

SMILES

C1=CC(=CC=C1C(=O)Cl)N=C=O

InChI

InChI=1S/C8H4ClNO2/c9-8(12)6-1-3-7(4-2-6)10-5-11/h1-4H

InChIKey

JZXYEMZTQVSTJC-UHFFFAOYSA-N

Compound name

4-isocyanatobenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 180.99306 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]+	182.000336	131.7
[M+Na]+	203.982278	141.5
[M-H]-	179.985784	137.2
[M+NH4]+	199.026883	153.0
[M+K]+	219.956218	138.4
[M+H-H2O]+	163.990320	126.8
[M+HCOO]-	225.991261	154.7
[M+CH3COO]-	240.006911	182.3
[M+Na-2H]-	201.967726	139.0
[M]+	180.99251142	134.9
[M]-	180.99360858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe