CID 2264

Azasetron

Structural Information

Molecular Formula
C17H20ClN3O3
SMILES
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4
InChI
InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)
InChIKey
WUKZPHOXUVCQOR-UHFFFAOYSA-N
Compound name
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

105
References

15621
Patents

349.11932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12660 174.7
[M+Na]+ 372.10854 178.9
[M-H]- 348.11204 172.5
[M+NH4]+ 367.15314 189.4
[M+K]+ 388.08248 175.5
[M+H-H2O]+ 332.11658 166.5
[M+HCOO]- 394.11752 175.0
[M+CH3COO]- 408.13317 181.6
[M+Na-2H]- 370.09399 182.0
[M]+ 349.11877 176.5
[M]- 349.11987 176.5
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