CID 3005511

Chembl116962

Structural Information

Molecular Formula
C17H24N2O3S
SMILES
C[C@@]1(C[C@@H](CC(C1)(C)C)O)CNC(=S)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H24N2O3S/c1-16(2)8-14(20)9-17(3,10-16)11-18-15(23)12-5-4-6-13(7-12)19(21)22/h4-7,14,20H,8-11H2,1-3H3,(H,18,23)/t14-,17+/m1/s1
InChIKey
HATXDSKVMOVPKG-PBHICJAKSA-N
Compound name
N-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-3-nitrobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.15076 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15804 173.9
[M+Na]+ 359.13998 177.3
[M-H]- 335.14348 178.0
[M+NH4]+ 354.18458 189.8
[M+K]+ 375.11392 169.2
[M+H-H2O]+ 319.14802 172.6
[M+HCOO]- 381.14896 187.4
[M+CH3COO]- 395.16461 203.1
[M+Na-2H]- 357.12543 176.8
[M]+ 336.15021 170.0
[M]- 336.15131 170.0
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.