CID 20531833

80303-93-1

Structural Information

Molecular Formula

C₈H₅Cl₅OS₂

SMILES

C(CSSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O

InChI

InChI=1S/C8H5Cl5OS2/c9-3-4(10)6(12)8(7(13)5(3)11)16-15-2-1-14/h14H,1-2H2

InChIKey

WNDIXJLBXHYTBK-UHFFFAOYSA-N

Compound name

2-[(2,3,4,5,6-pentachlorophenyl)disulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 355.82245 Da
Monoisotopic Mass: 4.9
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]+	356.82973	160.1
[M+Na]+	378.81167	168.8
[M-H]-	354.81517	159.1
[M+NH4]+	373.85627	173.9
[M+K]+	394.78561	162.7
[M+H-H2O]+	338.81971	160.1
[M+HCOO]-	400.82065	147.8
[M+CH3COO]-	414.83630	207.1
[M+Na-2H]-	376.79712	155.4
[M]+	355.82190	162.1
[M]-	355.82300	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe