CID 129318579

Chlorobuspirone

Structural Information

Molecular Formula
C21H30ClN5O2
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=C(C=N4)Cl
InChI
InChI=1S/C21H30ClN5O2/c22-17-15-23-20(24-16-17)26-11-9-25(10-12-26)7-3-4-8-27-18(28)13-21(14-19(27)29)5-1-2-6-21/h15-16H,1-14H2
InChIKey
IPKKCBWQMPTCKP-UHFFFAOYSA-N
Compound name
8-[4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.2088 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.21608 205.1
[M+Na]+ 442.19802 208.9
[M-H]- 418.20152 207.7
[M+NH4]+ 437.24262 212.0
[M+K]+ 458.17196 201.8
[M+H-H2O]+ 402.20606 190.8
[M+HCOO]- 464.20700 207.9
[M+CH3COO]- 478.22265 209.9
[M+Na-2H]- 440.18347 200.5
[M]+ 419.20825 198.8
[M]- 419.20935 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.