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 170.3
[M+Na]+ 352.11892 175.7
[M-H]- 328.12242 175.1
[M+NH4]+ 347.16352 187.3
[M+K]+ 368.09286 174.2
[M+H-H2O]+ 312.12696 164.9
[M+HCOO]- 374.12790 183.5
[M+CH3COO]- 388.14355 205.9
[M+Na-2H]- 350.10437 172.1
[M]+ 329.12915 172.1
[M]- 329.13025 172.1
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.