CID 9823280

Rp-66784

Structural Information

Molecular Formula
C21H27N3O2S2
SMILES
CNC(=S)[C@]1(CCCC[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2)C3=CN=CC=C3
InChI
InChI=1S/C21H27N3O2S2/c1-22-20(27)21(18-9-7-14-23-16-18)13-6-5-8-17(21)12-15-24-28(25,26)19-10-3-2-4-11-19/h2-4,7,9-11,14,16-17,24H,5-6,8,12-13,15H2,1H3,(H,22,27)/t17-,21+/m1/s1
InChIKey
GLFXCUUHWBFHSB-UTKZUKDTSA-N
Compound name
(1S,2R)-2-[2-(benzenesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

417.15448 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16176 190.6
[M+Na]+ 440.14370 200.0
[M+NH4]+ 435.18830 198.7
[M+K]+ 456.11764 188.0
[M-H]- 416.14720 195.7
[M+Na-2H]- 438.12915 200.4
[M]+ 417.15393 194.3
[M]- 417.15503 194.3
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

patents stripe