CID 17968

3-chlorophenyl isocyanate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey

HHIRBXHEYVDUAM-UHFFFAOYSA-N

Compound name

1-chloro-3-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 3228
Patents: 152.99814 Da
Monoisotopic Mass: 3.4
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]+	154.00542	125.7
[M+Na]+	175.98736	140.3
[M+NH4]+	171.03196	135.4
[M+K]+	191.96130	132.4
[M-H]-	151.99086	129.1
[M+Na-2H]-	173.97281	134.7
[M]+	152.99759	129.0
[M]-	152.99869	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe