CID 124202115

S-3-oxodecanoyl cysteamine

Structural Information

Molecular Formula

C₁₂H₂₃NO₂S

SMILES

CCCCCCCC(=O)CC(=O)SCCN

InChI

InChI=1S/C12H23NO2S/c1-2-3-4-5-6-7-11(14)10-12(15)16-9-8-13/h2-10,13H2,1H3

InChIKey

LGPPHMDEKCAPLE-UHFFFAOYSA-N

Compound name

S-(2-aminoethyl) 3-oxodecanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 245.14494 Da
Monoisotopic Mass: 2.6
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]+	246.152216	161.0
[M+Na]+	268.134158	164.7
[M-H]-	244.137664	159.6
[M+NH4]+	263.178763	178.1
[M+K]+	284.108098	161.9
[M+H-H2O]+	228.142200	154.4
[M+HCOO]-	290.143141	176.4
[M+CH3COO]-	304.158791	196.3
[M+Na-2H]-	266.119606	158.4
[M]+	245.14439142	164.7
[M]-	245.14548858	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe