CID 78210

Benzoyl isocyanate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H

InChIKey

LURYMYITPCOQAU-UHFFFAOYSA-N

Compound name

benzoyl isocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3071
Patents: 147.03203 Da
Monoisotopic Mass: 2.6
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]+	148.03931	125.9
[M+Na]+	170.02125	134.0
[M-H]-	146.02475	131.2
[M+NH4]+	165.06585	147.4
[M+K]+	185.99519	133.0
[M+H-H2O]+	130.02929	119.9
[M+HCOO]-	192.03023	153.5
[M+CH3COO]-	206.04588	176.6
[M+Na-2H]-	168.00670	134.3
[M]+	147.03148	126.6
[M]-	147.03258	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe