CID 827344

119558-37-1

Structural Information

Molecular Formula
C15H20F3NOS
SMILES
CN(C)C[C@H]1CSCC[C@]1(C2=CC=C(C=C2)C(F)(F)F)O
InChI
InChI=1S/C15H20F3NOS/c1-19(2)9-13-10-21-8-7-14(13,20)11-3-5-12(6-4-11)15(16,17)18/h3-6,13,20H,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKey
ADSAQTUAGOVXJN-UONOGXRCSA-N
Compound name
(3R,4S)-3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]thian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.12177 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12905 169.0
[M+Na]+ 342.11099 174.3
[M-H]- 318.11449 170.8
[M+NH4]+ 337.15559 185.4
[M+K]+ 358.08493 170.4
[M+H-H2O]+ 302.11903 160.0
[M+HCOO]- 364.11997 179.0
[M+CH3COO]- 378.13562 207.1
[M+Na-2H]- 340.09644 169.3
[M]+ 319.12122 163.9
[M]- 319.12232 163.9
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.