CID 827147

(+-)-4-(3-methoxyphenyl)-3-(dimethylaminomethyl)thiacyclohexen-4-ol s-oxide hydrochloride

Structural Information

Molecular Formula
C15H23NO3S
SMILES
CN(C)C[C@H]1CS(=O)CC[C@]1(C2=CC(=CC=C2)OC)O
InChI
InChI=1S/C15H23NO3S/c1-16(2)10-13-11-20(18)8-7-15(13,17)12-5-4-6-14(9-12)19-3/h4-6,9,13,17H,7-8,10-11H2,1-3H3/t13-,15+,20?/m0/s1
InChIKey
SMRSCUYCLLYTCF-VOXKTVDUSA-N
Compound name
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.13986 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.147136 166.3
[M+Na]+ 320.129078 171.8
[M-H]- 296.132584 172.4
[M+NH4]+ 315.173683 183.7
[M+K]+ 336.103018 169.3
[M+H-H2O]+ 280.137120 159.6
[M+HCOO]- 342.138061 181.5
[M+CH3COO]- 356.153711 203.9
[M+Na-2H]- 318.114526 167.1
[M]+ 297.13931142 167.6
[M]- 297.14040858 167.6
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.