CID 123399

2,4,6-trichlorophenyl isothiocyanate

Structural Information

Molecular Formula

C₇H₂Cl₃NS

SMILES

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

InChI

InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

InChIKey

DSXVZIOQROMOEF-UHFFFAOYSA-N

Compound name

1,3,5-trichloro-2-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 236.89735 Da
Monoisotopic Mass: 5.2
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]+	237.90463	142.2
[M+Na]+	259.88657	153.9
[M-H]-	235.89007	146.6
[M+NH4]+	254.93117	162.6
[M+K]+	275.86051	147.4
[M+H-H2O]+	219.89461	139.6
[M+HCOO]-	281.89555	149.6
[M+CH3COO]-	295.91120	191.5
[M+Na-2H]-	257.87202	144.3
[M]+	236.89680	146.7
[M]-	236.89790	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe