CID 11536061

452072-22-9

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S₂

SMILES

CC(CCC(=O)O)SSC1=CC=CC=N1

InChI

InChI=1S/C10H13NO2S2/c1-8(5-6-10(12)13)14-15-9-4-2-3-7-11-9/h2-4,7-8H,5-6H2,1H3,(H,12,13)

InChIKey

OOUPHXWHXYLQBK-UHFFFAOYSA-N

Compound name

4-(pyridin-2-yldisulfanyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 827
Patents: 243.03877 Da
Monoisotopic Mass: 2.0
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]+	244.04605	149.9
[M+Na]+	266.02799	156.1
[M-H]-	242.03149	150.2
[M+NH4]+	261.07259	165.7
[M+K]+	282.00193	151.6
[M+H-H2O]+	226.03603	143.3
[M+HCOO]-	288.03697	158.9
[M+CH3COO]-	302.05262	187.7
[M+Na-2H]-	264.01344	149.7
[M]+	243.03822	152.5
[M]-	243.03932	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe