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

4529
References

65118
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

literature stripe

Patent stripe

patents stripe