CID 58219327

Thiosulfinate

Structural Information

Molecular Formula

C₆H₁₀OS₂

SMILES

C/C=C/SS(=O)/C=C/C

InChI

InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3/b5-3+,6-4+

InChIKey

GYJUUWJKEUIYPF-GGWOSOGESA-N

Compound name

(E)-1-[(E)-prop-1-enyl]sulfinylsulfanylprop-1-ene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 50
Patents: 162.0173 Da
Monoisotopic Mass: 1.5
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]+	163.02458	130.8
[M+Na]+	185.00652	138.5
[M-H]-	161.01002	131.2
[M+NH4]+	180.05112	152.2
[M+K]+	200.98046	134.7
[M+H-H2O]+	145.01456	125.9
[M+HCOO]-	207.01550	142.8
[M+CH3COO]-	221.03115	175.0
[M+Na-2H]-	182.99197	130.5
[M]+	162.01675	133.3
[M]-	162.01785	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe