CID 3005494

Chembl115139

Structural Information

Molecular Formula
C18H27NO2S
SMILES
CC1=CC(=C(C=C1)O)C(=S)NC[C@]2(C[C@H](CC(C2)(C)C)O)C
InChI
InChI=1S/C18H27NO2S/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m0/s1
InChIKey
SDVGRZJSVRRUAK-UGSOOPFHSA-N
Compound name
2-hydroxy-N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.17624 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18352 173.2
[M+Na]+ 344.16546 178.5
[M-H]- 320.16896 176.5
[M+NH4]+ 339.21006 190.6
[M+K]+ 360.13940 173.6
[M+H-H2O]+ 304.17350 168.1
[M+HCOO]- 366.17444 184.1
[M+CH3COO]- 380.19009 206.2
[M+Na-2H]- 342.15091 172.8
[M]+ 321.17569 171.3
[M]- 321.17679 171.3
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.