CID 3005484

Chembl113735

Structural Information

Molecular Formula
C18H27NOS
SMILES
CC1=CC=CC=C1C(=S)NC[C@]2(C[C@H](CC(C2)(C)C)O)C
InChI
InChI=1S/C18H27NOS/c1-13-7-5-6-8-15(13)16(21)19-12-18(4)10-14(20)9-17(2,3)11-18/h5-8,14,20H,9-12H2,1-4H3,(H,19,21)/t14-,18-/m0/s1
InChIKey
SFYGXVFIWZJQCK-KSSFIOAISA-N
Compound name
N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-2-methylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.18134 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.18862 170.2
[M+Na]+ 328.17056 175.4
[M-H]- 304.17406 174.8
[M+NH4]+ 323.21516 188.9
[M+K]+ 344.14450 170.7
[M+H-H2O]+ 288.17860 164.6
[M+HCOO]- 350.17954 182.5
[M+CH3COO]- 364.19519 205.2
[M+Na-2H]- 326.15601 170.5
[M]+ 305.18079 168.3
[M]- 305.18189 168.3
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.