CID 3088838

(+-)-trans-4-(3-methoxyphenyl)-3-(dimethylaminomethyl)thiacyclohexan-4-ol n,s,s-trioxide

Structural Information

Molecular Formula
C15H23NO5S
SMILES
CC([C@H]1CS(=O)(=O)CC[C@]1(C2=CC(=CC=C2)OC)O)N(C)O
InChI
InChI=1S/C15H23NO5S/c1-11(16(2)18)14-10-22(19,20)8-7-15(14,17)12-5-4-6-13(9-12)21-3/h4-6,9,11,14,17-18H,7-8,10H2,1-3H3/t11?,14-,15-/m1/s1
InChIKey
FARFFAFXGJTXOU-PJYWTSEFSA-N
Compound name
(3R,4S)-3-[1-[hydroxy(methyl)amino]ethyl]-4-(3-methoxyphenyl)-1,1-dioxothian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1297 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13698 170.8
[M+Na]+ 352.11892 179.4
[M+NH4]+ 347.16352 179.6
[M+K]+ 368.09286 170.4
[M-H]- 328.12242 172.5
[M+Na-2H]- 350.10437 178.1
[M]+ 329.12915 173.0
[M]- 329.13025 173.0
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.