CID 3069645

84985-34-2

Structural Information

Molecular Formula

C₈H₁₅NO₃S

SMILES

CC1C(NC(=S)C(C1O)C(O)O)C

InChI

InChI=1S/C8H15NO3S/c1-3-4(2)9-7(13)5(6(3)10)8(11)12/h3-6,8,10-12H,1-2H3,(H,9,13)

InChIKey

JOVBPJAEPFRTIX-UHFFFAOYSA-N

Compound name

3-(dihydroxymethyl)-4-hydroxy-5,6-dimethylpiperidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.07727 Da
Monoisotopic Mass: -0.2
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]+	206.084546	144.5
[M+Na]+	228.066488	150.7
[M-H]-	204.069994	141.3
[M+NH4]+	223.111093	160.3
[M+K]+	244.040428	146.5
[M+H-H2O]+	188.074530	139.8
[M+HCOO]-	250.075471	152.0
[M+CH3COO]-	264.091121	177.0
[M+Na-2H]-	226.051936	141.4
[M]+	205.07672142	139.6
[M]-	205.07781858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe