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]+ 268.136576 159.5
[M+Na]+ 290.118518 164.5
[M-H]- 266.122024 164.1
[M+NH4]+ 285.163123 177.4
[M+K]+ 306.092458 160.7
[M+H-H2O]+ 250.126560 153.1
[M+HCOO]- 312.127501 174.4
[M+CH3COO]- 326.143151 195.0
[M+Na-2H]- 288.103966 162.0
[M]+ 267.12875142 158.1
[M]- 267.12984858 158.1
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.