CID 474201

Schembl28790864

Structural Information

Molecular Formula

C₉H₂₀S₄

SMILES

CC(CSCCCSCC(C)S)S

InChI

InChI=1S/C9H20S4/c1-8(10)6-12-4-3-5-13-7-9(2)11/h8-11H,3-7H2,1-2H3

InChIKey

GHNBDIIXGGPURR-UHFFFAOYSA-N

Compound name

1-[3-(2-sulfanylpropylsulfanyl)propylsulfanyl]propane-2-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 256.0448 Da
Monoisotopic Mass: 3.3
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]+	257.05208	152.0
[M+Na]+	279.03402	156.3
[M-H]-	255.03752	149.5
[M+NH4]+	274.07862	168.0
[M+K]+	295.00796	148.8
[M+H-H2O]+	239.04206	145.3
[M+HCOO]-	301.04300	148.4
[M+CH3COO]-	315.05865	198.4
[M+Na-2H]-	277.01947	147.9
[M]+	256.04425	152.3
[M]-	256.04535	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe