CID 3088836

2h-thiopyran-4-ol, tetrahydro-4-(3-methoxyphenyl)-3-((methylamino)methyl)-, hydrochloride, trans-(+-)-

Structural Information

Molecular Formula
C14H21NO2S
SMILES
CNC[C@H]1CSCC[C@]1(C2=CC(=CC=C2)OC)O
InChI
InChI=1S/C14H21NO2S/c1-15-9-12-10-18-7-6-14(12,16)11-4-3-5-13(8-11)17-2/h3-5,8,12,15-16H,6-7,9-10H2,1-2H3/t12-,14+/m0/s1
InChIKey
UZVDNNVGXIIUDD-GXTWGEPZSA-N
Compound name
(3R,4S)-4-(3-methoxyphenyl)-3-(methylaminomethyl)thian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1293 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13658 159.7
[M+Na]+ 290.11852 170.4
[M+NH4]+ 285.16312 170.0
[M+K]+ 306.09246 159.8
[M-H]- 266.12202 164.1
[M+Na-2H]- 288.10397 167.7
[M]+ 267.12875 163.1
[M]- 267.12985 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.