CID 7672

Phenyl isocyanate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H

InChIKey

DGTNSSLYPYDJGL-UHFFFAOYSA-N

Compound name

isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 169
References: 67154
Patents: 119.03712 Da
Monoisotopic Mass: 2.7
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]+	120.044396	118.6
[M+Na]+	142.026338	127.1
[M-H]-	118.029844	124.0
[M+NH4]+	137.070943	141.4
[M+K]+	158.000278	126.0
[M+H-H2O]+	102.034380	113.0
[M+HCOO]-	164.035321	147.1
[M+CH3COO]-	178.050971	172.3
[M+Na-2H]-	140.011786	128.9
[M]+	119.03657142	118.9
[M]-	119.03766858	118.9

Literature stripe

literature stripe

Patent stripe

patents stripe