CID 15234439

Buspirone n-oxide

Structural Information

Molecular Formula
C21H31N5O3
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCC[N+]3(CCN(CC3)C4=NC=CC=N4)[O-]
InChI
InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKey
PXFOIYSPRVISSG-UHFFFAOYSA-N
Compound name
8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

401.24268 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.24996 200.2
[M+Na]+ 424.23190 201.9
[M-H]- 400.23540 202.0
[M+NH4]+ 419.27650 207.8
[M+K]+ 440.20584 191.6
[M+H-H2O]+ 384.23994 190.7
[M+HCOO]- 446.24088 206.9
[M+CH3COO]- 460.25653 209.1
[M+Na-2H]- 422.21735 200.8
[M]+ 401.24213 188.8
[M]- 401.24323 188.8
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