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]+ 298.14714 166.3
[M+Na]+ 320.12908 171.8
[M-H]- 296.13258 172.4
[M+NH4]+ 315.17368 183.7
[M+K]+ 336.10302 169.3
[M+H-H2O]+ 280.13712 159.6
[M+HCOO]- 342.13806 181.5
[M+CH3COO]- 356.15371 203.9
[M+Na-2H]- 318.11453 167.1
[M]+ 297.13931 167.6
[M]- 297.14041 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.