CID 20475939

1-(propylthio)1-propanethiol

Structural Information

Molecular Formula

C₆H₁₄S₂

SMILES

CCCSC(CC)S

InChI

InChI=1S/C6H14S2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3

InChIKey

STQMMGQDGYHHII-UHFFFAOYSA-N

Compound name

1-propylsulfanylpropane-1-thiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 101
Patents: 150.0537 Da
Monoisotopic Mass: 3.1
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]+	151.06098	128.7
[M+Na]+	173.04292	135.6
[M-H]-	149.04642	129.0
[M+NH4]+	168.08752	150.7
[M+K]+	189.01686	133.3
[M+H-H2O]+	133.05096	123.7
[M+HCOO]-	195.05190	139.9
[M+CH3COO]-	209.06755	177.2
[M+Na-2H]-	171.02837	128.4
[M]+	150.05315	132.0
[M]-	150.05425	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe