CID 4962041

852388-91-1

Structural Information

Molecular Formula

C₁₀H₁₇NO₂S₂

SMILES

CC1CCCC(N1C(=S)SCC(=O)O)C

InChI

InChI=1S/C10H17NO2S2/c1-7-4-3-5-8(2)11(7)10(14)15-6-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)

InChIKey

NCIPUDYBLPRKCW-UHFFFAOYSA-N

Compound name

2-(2,6-dimethylpiperidine-1-carbothioyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 247.07007 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]+	248.07735	152.6
[M+Na]+	270.05929	157.6
[M-H]-	246.06279	152.4
[M+NH4]+	265.10389	168.6
[M+K]+	286.03323	153.5
[M+H-H2O]+	230.06733	146.8
[M+HCOO]-	292.06827	157.4
[M+CH3COO]-	306.08392	189.0
[M+Na-2H]-	268.04474	148.6
[M]+	247.06952	151.2
[M]-	247.07062	151.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.