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 159.5
[M+Na]+ 290.11852 164.5
[M-H]- 266.12202 164.1
[M+NH4]+ 285.16312 177.4
[M+K]+ 306.09246 160.7
[M+H-H2O]+ 250.12656 153.1
[M+HCOO]- 312.12750 174.4
[M+CH3COO]- 326.14315 195.0
[M+Na-2H]- 288.10397 162.0
[M]+ 267.12875 158.1
[M]- 267.12985 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.