CID 827334

Vufb-15585

Structural Information

Molecular Formula

C₁₄H₂₁NO₂S

SMILES

CN(C)C[C@H]1CSCC[C@]1(C2=CC(=CC=C2)O)O

InChI

InChI=1S/C14H21NO2S/c1-15(2)9-12-10-18-7-6-14(12,17)11-4-3-5-13(16)8-11/h3-5,8,12,16-17H,6-7,9-10H2,1-2H3/t12-,14+/m0/s1

InChIKey

OXSWTJCCCLUDOE-GXTWGEPZSA-N

Compound name

(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)thian-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.1293 Da
Monoisotopic Mass: 1.6
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]+	268.136576	159.9
[M+Na]+	290.118518	164.5
[M-H]-	266.122024	164.5
[M+NH4]+	285.163123	177.7
[M+K]+	306.092458	161.3
[M+H-H2O]+	250.126560	153.6
[M+HCOO]-	312.127501	173.7
[M+CH3COO]-	326.143151	195.9
[M+Na-2H]-	288.103966	161.3
[M]+	267.12875142	157.9
[M]-	267.12984858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.