CID 3005487

Chembl326311

Structural Information

Molecular Formula
C18H24F3NOS
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=S)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C18H24F3NOS/c1-16(2)8-14(23)9-17(3,10-16)11-22-15(24)12-5-4-6-13(7-12)18(19,20)21/h4-7,14,23H,8-11H2,1-3H3,(H,22,24)/t14-,17-/m0/s1
InChIKey
ZPDIHWKRRZQIPM-YOEHRIQHSA-N
Compound name
N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-3-(trifluoromethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.15308 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16036 178.7
[M+Na]+ 382.14230 184.4
[M-H]- 358.14580 179.2
[M+NH4]+ 377.18690 195.0
[M+K]+ 398.11624 179.0
[M+H-H2O]+ 342.15034 170.8
[M+HCOO]- 404.15128 186.4
[M+CH3COO]- 418.16693 213.0
[M+Na-2H]- 380.12775 178.4
[M]+ 359.15253 172.9
[M]- 359.15363 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.