CID 2477

Buspirone

Structural Information

Molecular Formula
C21H31N5O2
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
InChI
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKey
QWCRAEMEVRGPNT-UHFFFAOYSA-N
Compound name
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2676
References

36798
Patents

385.24777 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.255046 198.8
[M+Na]+ 408.236988 201.2
[M-H]- 384.240494 201.4
[M+NH4]+ 403.281593 206.1
[M+K]+ 424.210928 195.3
[M+H-H2O]+ 368.245030 184.5
[M+HCOO]- 430.245971 206.4
[M+CH3COO]- 444.261621 203.8
[M+Na-2H]- 406.222436 195.5
[M]+ 385.24722142 190.2
[M]- 385.24831858 190.2
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