CID 20036

Chemagro 4649

Structural Information

Molecular Formula

C₅H₉Cl₃S₂

SMILES

CC(C)SSC(C(Cl)Cl)Cl

InChI

InChI=1S/C5H9Cl3S2/c1-3(2)9-10-5(8)4(6)7/h3-5H,1-2H3

InChIKey

CCVBOQAQIZDRRY-UHFFFAOYSA-N

Compound name

2-(1,2,2-trichloroethyldisulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.92113 Da
Monoisotopic Mass: 3.8
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]+	238.92841	137.4
[M+Na]+	260.91035	144.1
[M-H]-	236.91385	137.1
[M+NH4]+	255.95495	156.7
[M+K]+	276.88429	139.3
[M+H-H2O]+	220.91839	136.2
[M+HCOO]-	282.91933	132.8
[M+CH3COO]-	296.93498	189.7
[M+Na-2H]-	258.89580	134.4
[M]+	237.92058	141.0
[M]-	237.92168	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe