CID 3005486

Chembl116096

Structural Information

Molecular Formula
C17H24FNOS
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=S)C2=CC(=CC=C2)F
InChI
InChI=1S/C17H24FNOS/c1-16(2)8-14(20)9-17(3,10-16)11-19-15(21)12-5-4-6-13(18)7-12/h4-7,14,20H,8-11H2,1-3H3,(H,19,21)/t14-,17-/m0/s1
InChIKey
BTJPNRKYYNBZQT-YOEHRIQHSA-N
Compound name
3-fluoro-N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.15625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16353 168.9
[M+Na]+ 332.14547 174.5
[M-H]- 308.14897 172.2
[M+NH4]+ 327.19007 187.3
[M+K]+ 348.11941 169.5
[M+H-H2O]+ 292.15351 162.4
[M+HCOO]- 354.15445 180.5
[M+CH3COO]- 368.17010 204.8
[M+Na-2H]- 330.13092 169.0
[M]+ 309.15570 165.5
[M]- 309.15680 165.5
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.