CID 613574

2,4,6-trichlorophenyl isocyanate

Structural Information

Molecular Formula

C₇H₂Cl₃NO

SMILES

C1=C(C=C(C(=C1Cl)N=C=O)Cl)Cl

InChI

InChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

InChIKey

VDYWXVDWKFAUKE-UHFFFAOYSA-N

Compound name

1,3,5-trichloro-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 200
Patents: 220.9202 Da
Monoisotopic Mass: 4.6
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]+	221.92748	139.0
[M+Na]+	243.90942	151.0
[M-H]-	219.91292	142.9
[M+NH4]+	238.95402	159.4
[M+K]+	259.88336	145.4
[M+H-H2O]+	203.91746	136.0
[M+HCOO]-	265.91840	151.8
[M+CH3COO]-	279.93405	189.8
[M+Na-2H]-	241.89487	144.2
[M]+	220.91965	143.2
[M]-	220.92075	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe