CID 9930913

6-hydroxy buspirone

Structural Information

Molecular Formula
C21H31N5O3
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2O)CCCCN3CCN(CC3)C4=NC=CC=N4
InChI
InChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(28)19(29)26(17)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,18,28H,1-4,6-7,10-16H2
InChIKey
KOZNAHJIJGCFJJ-UHFFFAOYSA-N
Compound name
10-hydroxy-8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

100
Patents

401.24268 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.24996 201.9
[M+Na]+ 424.23190 204.6
[M-H]- 400.23540 203.7
[M+NH4]+ 419.27650 208.1
[M+K]+ 440.20584 198.6
[M+H-H2O]+ 384.23994 188.5
[M+HCOO]- 446.24088 208.2
[M+CH3COO]- 460.25653 206.5
[M+Na-2H]- 422.21735 197.9
[M]+ 401.24213 193.5
[M]- 401.24323 193.5
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