CID 3005492

Chembl113207

Structural Information

Molecular Formula
C18H27NO2S
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=S)C2=CC=CC=C2OC
InChI
InChI=1S/C18H27NO2S/c1-17(2)9-13(20)10-18(3,11-17)12-19-16(22)14-7-5-6-8-15(14)21-4/h5-8,13,20H,9-12H2,1-4H3,(H,19,22)/t13-,18-/m0/s1
InChIKey
FOYHHLWSNRMDEW-UGSOOPFHSA-N
Compound name
N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.17624 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18352 173.9
[M+Na]+ 344.16546 178.8
[M-H]- 320.16896 178.3
[M+NH4]+ 339.21006 191.7
[M+K]+ 360.13940 174.7
[M+H-H2O]+ 304.17350 168.1
[M+HCOO]- 366.17444 186.4
[M+CH3COO]- 380.19009 207.3
[M+Na-2H]- 342.15091 174.4
[M]+ 321.17569 173.4
[M]- 321.17679 173.4
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.