CID 4595

Ondansetron

Structural Information

Molecular Formula
C18H19N3O
SMILES
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
InChI
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKey
FELGMEQIXOGIFQ-UHFFFAOYSA-N
Compound name
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

4532
References

62916
Patents

293.1528 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.16008 170.9
[M+Na]+ 316.14202 182.0
[M-H]- 292.14552 176.6
[M+NH4]+ 311.18662 188.4
[M+K]+ 332.11596 175.8
[M+H-H2O]+ 276.15006 162.1
[M+HCOO]- 338.15100 189.9
[M+CH3COO]- 352.16665 182.8
[M+Na-2H]- 314.12747 171.6
[M]+ 293.15225 173.2
[M]- 293.15335 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.