CID 3005482

Chembl113749

Structural Information

Molecular Formula
C17H24ClNOS
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=S)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H24ClNOS/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
POMLTJFJGTZZEB-YOEHRIQHSA-N
Compound name
3-chloro-N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.1267 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13398 171.2
[M+Na]+ 348.11592 177.5
[M-H]- 324.11942 176.0
[M+NH4]+ 343.16052 190.0
[M+K]+ 364.08986 171.3
[M+H-H2O]+ 308.12396 166.9
[M+HCOO]- 370.12490 179.6
[M+CH3COO]- 384.14055 205.8
[M+Na-2H]- 346.10137 171.7
[M]+ 325.12615 171.0
[M]- 325.12725 171.0
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.