CID 3088849

119558-38-2

Structural Information

Molecular Formula
C16H19F6NOS
SMILES
CN(C)C[C@H]1CSCC[C@]1(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C16H19F6NOS/c1-23(2)8-13-9-25-4-3-14(13,24)10-5-11(15(17,18)19)7-12(6-10)16(20,21)22/h5-7,13,24H,3-4,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKey
XJTDCNSMOUNWGU-UONOGXRCSA-N
Compound name
(3R,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]thian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.10916 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11644 189.0
[M+Na]+ 410.09838 192.2
[M+NH4]+ 405.14298 192.0
[M+K]+ 426.07232 185.8
[M-H]- 386.10188 183.9
[M+Na-2H]- 408.08383 190.0
[M]+ 387.10861 188.0
[M]- 387.10971 188.0
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.