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 181.2
[M+Na]+ 410.09838 187.4
[M-H]- 386.10188 179.2
[M+NH4]+ 405.14298 194.8
[M+K]+ 426.07232 182.7
[M+H-H2O]+ 370.10642 169.9
[M+HCOO]- 432.10736 186.1
[M+CH3COO]- 446.12301 219.4
[M+Na-2H]- 408.08383 179.9
[M]+ 387.10861 172.5
[M]- 387.10971 172.5
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.