CID 3034038

Aprikalim

Structural Information

Molecular Formula
C12H16N2OS2
SMILES
CNC(=S)[C@@]1(CCCCS1=O)C2=CN=CC=C2
InChI
InChI=1S/C12H16N2OS2/c1-13-11(16)12(6-2-3-8-17(12)15)10-5-4-7-14-9-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,13,16)/t12-,17?/m1/s1
InChIKey
GKEMHVLBZNVZOI-MTATWXBHSA-N
Compound name
(2R)-N-methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

117
References

843
Patents

268.0704 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07768 154.9
[M+Na]+ 291.05962 165.3
[M+NH4]+ 286.10422 164.9
[M+K]+ 307.03356 153.5
[M-H]- 267.06312 158.8
[M+Na-2H]- 289.04507 162.8
[M]+ 268.06985 158.5
[M]- 268.07095 158.5
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

patents stripe