CID 85770

14788-97-7

Structural Information

Molecular Formula

C₄H₄Cl₆OS

SMILES

C(C(Cl)Cl)(S(=O)C(C(Cl)Cl)Cl)Cl

InChI

InChI=1S/C4H4Cl6OS/c5-1(6)3(9)12(11)4(10)2(7)8/h1-4H

InChIKey

VAVXWXRPWYSVME-UHFFFAOYSA-N

Compound name

1,1,2-trichloro-2-(1,2,2-trichloroethylsulfinyl)ethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.8114 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]+	310.81868	150.6
[M+Na]+	332.80062	155.0
[M-H]-	308.80412	145.6
[M+NH4]+	327.84522	164.0
[M+K]+	348.77456	152.3
[M+H-H2O]+	292.80866	151.3
[M+HCOO]-	354.80960	135.9
[M+CH3COO]-	368.82525	204.2
[M+Na-2H]-	330.78607	144.5
[M]+	309.81085	147.6
[M]-	309.81195	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe