CID 57354956

870196-80-8

Structural Information

Molecular Formula

C₁₉H₃₃NO₂S₃

SMILES

CCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N

InChI

InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)

InChIKey

RNTXYZIABJIFKQ-UHFFFAOYSA-N

Compound name

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1686
Patents: 403.16733 Da
Monoisotopic Mass: 7.6
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]+	404.17461	177.7
[M+Na]+	426.15655	181.9
[M+NH4]+	421.20115	179.8
[M+K]+	442.13049	170.3
[M-H]-	402.16005	169.0
[M+Na-2H]-	424.14200	174.5
[M]+	403.16678	176.0
[M]-	403.16788	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe