CID 198757

Repinotan

Structural Information

Molecular Formula
C21H24N2O4S
SMILES
C1CC2=CC=CC=C2O[C@H]1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O
InChI
InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1
InChIKey
YGYBFMRFXNDIPO-QGZVFWFLSA-N
Compound name
2-[4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

43
References

1663
Patents

400.1457 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15298 192.4
[M+Na]+ 423.13492 204.0
[M+NH4]+ 418.17952 201.0
[M+K]+ 439.10886 194.4
[M-H]- 399.13842 197.2
[M+Na-2H]- 421.12037 197.5
[M]+ 400.14515 195.9
[M]- 400.14625 195.9
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