CID 9931327

8-[2-[4-(2,4,5-trifluorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

Structural Information

Molecular Formula
C21H26F3N3O2
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCN3CCN(CC3)C4=CC(=C(C=C4F)F)F
InChI
InChI=1S/C21H26F3N3O2/c22-15-11-17(24)18(12-16(15)23)26-8-5-25(6-9-26)7-10-27-19(28)13-21(14-20(27)29)3-1-2-4-21/h11-12H,1-10,13-14H2
InChIKey
AUQZROKGNYIFMG-UHFFFAOYSA-N
Compound name
8-[2-[4-(2,4,5-trifluorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

409.19772 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.20500 201.0
[M+Na]+ 432.18694 206.6
[M-H]- 408.19044 203.5
[M+NH4]+ 427.23154 211.0
[M+K]+ 448.16088 199.5
[M+H-H2O]+ 392.19498 186.8
[M+HCOO]- 454.19592 208.1
[M+CH3COO]- 468.21157 206.9
[M+Na-2H]- 430.17239 194.1
[M]+ 409.19717 189.8
[M]- 409.19827 189.8
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