CID 58283676

1137725-46-2

Structural Information

Molecular Formula

C₉H₁₃NO₂S₃

SMILES

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

InChI

InChI=1S/C9H13NO2S3/c1-3-14-8(13)15-9(2,6-10)5-4-7(11)12/h3-5H2,1-2H3,(H,11,12)

InChIKey

KEWSCDNULKOKTG-UHFFFAOYSA-N

Compound name

4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6165
Patents: 263.01083 Da
Monoisotopic Mass: 2.4
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]+	264.01811	167.8
[M+Na]+	286.00005	174.7
[M-H]-	262.00355	167.6
[M+NH4]+	281.04465	182.5
[M+K]+	301.97399	171.2
[M+H-H2O]+	246.00809	156.3
[M+HCOO]-	308.00903	167.2
[M+CH3COO]-	322.02468	202.6
[M+Na-2H]-	283.98550	165.1
[M]+	263.01028	164.9
[M]-	263.01138	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe