CID 2760561

22133-95-5

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7HCl4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H

InChIKey

DWJBOECIDDLGFI-UHFFFAOYSA-N

Compound name

1,2,4,5-tetrachloro-3-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 270.85837 Da
Monoisotopic Mass: 6.0
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]+	271.86565	150.0
[M+Na]+	293.84759	161.5
[M-H]-	269.85109	152.9
[M+NH4]+	288.89219	168.6
[M+K]+	309.82153	155.0
[M+H-H2O]+	253.85563	148.1
[M+HCOO]-	315.85657	151.6
[M+CH3COO]-	329.87222	198.4
[M+Na-2H]-	291.83304	149.9
[M]+	270.85782	153.5
[M]-	270.85892	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe