CID 59347140

558484-21-2

Structural Information

Molecular Formula

C₁₆H₃₀O₂S₃

SMILES

CCCCCCCCCCCCSC(=S)SC(C)C(=O)O

InChI

InChI=1S/C16H30O2S3/c1-3-4-5-6-7-8-9-10-11-12-13-20-16(19)21-14(2)15(17)18/h14H,3-13H2,1-2H3,(H,17,18)

InChIKey

CFCFZJHCTNKHGJ-UHFFFAOYSA-N

Compound name

2-dodecylsulfanylcarbothioylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 497
Patents: 350.1408 Da
Monoisotopic Mass: 7.8
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]+	351.14808	180.4
[M+Na]+	373.13002	184.9
[M+NH4]+	368.17462	186.2
[M+K]+	389.10396	174.6
[M-H]-	349.13352	178.4
[M+Na-2H]-	371.11547	177.9
[M]+	350.14025	181.5
[M]-	350.14135	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe