CID 3005495

Chembl116385

Structural Information

Molecular Formula
C17H24ClNO2S
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=S)C2=C(C=CC(=C2)Cl)O
InChI
InChI=1S/C17H24ClNO2S/c1-16(2)7-12(20)8-17(3,9-16)10-19-15(22)13-6-11(18)4-5-14(13)21/h4-6,12,20-21H,7-10H2,1-3H3,(H,19,22)/t12-,17-/m0/s1
InChIKey
NOADUDPHAZLZLW-SJCJKPOMSA-N
Compound name
5-chloro-2-hydroxy-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

341.12164 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12892 173.7
[M+Na]+ 364.11086 180.1
[M-H]- 340.11436 177.3
[M+NH4]+ 359.15546 191.3
[M+K]+ 380.08480 173.8
[M+H-H2O]+ 324.11890 170.0
[M+HCOO]- 386.11984 180.7
[M+CH3COO]- 400.13549 206.8
[M+Na-2H]- 362.09631 173.5
[M]+ 341.12109 173.6
[M]- 341.12219 173.6
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.