CID 3005493

Chembl111962

Structural Information

Molecular Formula
C17H25NO2S
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=S)C2=CC=CC=C2O
InChI
InChI=1S/C17H25NO2S/c1-16(2)8-12(19)9-17(3,10-16)11-18-15(21)13-6-4-5-7-14(13)20/h4-7,12,19-20H,8-11H2,1-3H3,(H,18,21)/t12-,17-/m0/s1
InChIKey
FPYMVLXIRMZSOG-SJCJKPOMSA-N
Compound name
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

307.1606 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16788 170.1
[M+Na]+ 330.14982 175.1
[M-H]- 306.15332 173.3
[M+NH4]+ 325.19442 187.8
[M+K]+ 346.12376 170.3
[M+H-H2O]+ 290.15786 164.9
[M+HCOO]- 352.15880 181.4
[M+CH3COO]- 366.17445 202.0
[M+Na-2H]- 328.13527 170.7
[M]+ 307.16005 167.5
[M]- 307.16115 167.5
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.