CID 3005483

Chembl324171

Structural Information

Molecular Formula
C17H25NOS
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=S)C2=CC=CC=C2
InChI
InChI=1S/C17H25NOS/c1-16(2)9-14(19)10-17(3,11-16)12-18-15(20)13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H,18,20)/t14-,17-/m0/s1
InChIKey
QCUOJKHVBCEEQF-YOEHRIQHSA-N
Compound name
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

291.16568 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.17296 167.1
[M+Na]+ 314.15490 171.9
[M-H]- 290.15840 171.6
[M+NH4]+ 309.19950 186.1
[M+K]+ 330.12884 167.3
[M+H-H2O]+ 274.16294 161.4
[M+HCOO]- 336.16388 179.9
[M+CH3COO]- 350.17953 201.0
[M+Na-2H]- 312.14035 168.4
[M]+ 291.16513 164.5
[M]- 291.16623 164.5
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.