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]+ 330.136976 170.3
[M+Na]+ 352.118918 175.7
[M-H]- 328.122424 175.1
[M+NH4]+ 347.163523 187.3
[M+K]+ 368.092858 174.2
[M+H-H2O]+ 312.126960 164.9
[M+HCOO]- 374.127901 183.5
[M+CH3COO]- 388.143551 205.9
[M+Na-2H]- 350.104366 172.1
[M]+ 329.12915142 172.1
[M]- 329.13024858 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.