CID 6918106

Itasetron

Structural Information

Molecular Formula
C16H20N4O2
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)N3C4=CC=CC=C4NC3=O
InChI
InChI=1S/C16H20N4O2/c1-19-11-6-7-12(19)9-10(8-11)17-15(21)20-14-5-3-2-4-13(14)18-16(20)22/h2-5,10-12H,6-9H2,1H3,(H,17,21)(H,18,22)/t10?,11-,12+
InChIKey
RWXRJSRJIITQAK-YOGCLGLASA-N
Compound name
N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3H-benzimidazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

11082
Patents

300.15863 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 168.8
[M+Na]+ 323.14785 176.7
[M-H]- 299.15135 171.3
[M+NH4]+ 318.19245 185.3
[M+K]+ 339.12179 171.3
[M+H-H2O]+ 283.15589 160.9
[M+HCOO]- 345.15683 184.5
[M+CH3COO]- 359.17248 178.9
[M+Na-2H]- 321.13330 170.2
[M]+ 300.15808 167.0
[M]- 300.15918 167.0
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