CID 20693

Chemagro 4537

Structural Information

Molecular Formula

C₆H₁₁Cl₃S₂

SMILES

CCCCSSC(C(Cl)Cl)Cl

InChI

InChI=1S/C6H11Cl3S2/c1-2-3-4-10-11-6(9)5(7)8/h5-6H,2-4H2,1H3

InChIKey

YBBKIICIEUHEPI-UHFFFAOYSA-N

Compound name

1-(1,2,2-trichloroethyldisulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.93678 Da
Monoisotopic Mass: 4.3
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]+	252.94406	142.6
[M+Na]+	274.92600	149.2
[M-H]-	250.92950	142.0
[M+NH4]+	269.97060	161.4
[M+K]+	290.89994	143.7
[M+H-H2O]+	234.93404	141.0
[M+HCOO]-	296.93498	138.7
[M+CH3COO]-	310.95063	191.6
[M+Na-2H]-	272.91145	140.0
[M]+	251.93623	147.0
[M]-	251.93733	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe