CID 22151005

1,5-dichloro-2-fluoro-4-isocyanatobenzene

Structural Information

Molecular Formula

C₇H₂Cl₂FNO

SMILES

C1=C(C(=CC(=C1F)Cl)Cl)N=C=O

InChI

InChI=1S/C7H2Cl2FNO/c8-4-1-5(9)7(11-3-12)2-6(4)10/h1-2H

InChIKey

BLHMSURGLUZWTL-UHFFFAOYSA-N

Compound name

1,5-dichloro-2-fluoro-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 204.94975 Da
Monoisotopic Mass: 4.1
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]+	205.95703	133.1
[M+Na]+	227.93897	145.5
[M-H]-	203.94247	137.1
[M+NH4]+	222.98357	154.5
[M+K]+	243.91291	140.4
[M+H-H2O]+	187.94701	128.6
[M+HCOO]-	249.94795	150.7
[M+CH3COO]-	263.96360	187.0
[M+Na-2H]-	225.92442	139.3
[M]+	204.94920	136.5
[M]-	204.95030	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe