CID 656665

Tropisetron

Structural Information

Molecular Formula
C17H20N2O2
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?
InChIKey
ZNRGQMMCGHDTEI-FUNVUKJBSA-N
Compound name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1181
References

21068
Patents

284.15247 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.15975 166.3
[M+Na]+ 307.14169 177.5
[M+NH4]+ 302.18629 174.8
[M+K]+ 323.11563 174.5
[M-H]- 283.14519 167.9
[M+Na-2H]- 305.12714 168.9
[M]+ 284.15192 168.1
[M]- 284.15302 168.1
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