CID 3005510

Chembl325196

Structural Information

Molecular Formula
C18H24N2OS
SMILES
C[C@@]1(C[C@@H](CC(C1)(C)C)O)CNC(=S)C2=CC=CC(=C2)C#N
InChI
InChI=1S/C18H24N2OS/c1-17(2)8-15(21)9-18(3,11-17)12-20-16(22)14-6-4-5-13(7-14)10-19/h4-7,15,21H,8-9,11-12H2,1-3H3,(H,20,22)/t15-,18+/m1/s1
InChIKey
RZDNBJIXCDSSOU-QAPCUYQASA-N
Compound name
3-cyano-N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16095 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16823 179.8
[M+Na]+ 339.15017 188.4
[M-H]- 315.15367 184.4
[M+NH4]+ 334.19477 196.4
[M+K]+ 355.12411 181.3
[M+H-H2O]+ 299.15821 168.2
[M+HCOO]- 361.15915 189.6
[M+CH3COO]- 375.17480 216.0
[M+Na-2H]- 337.13562 179.8
[M]+ 316.16040 173.2
[M]- 316.16150 173.2
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.