CID 4449

Nefazodone

Structural Information

Molecular Formula
C25H32ClN5O2
SMILES
CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
InChIKey
VRBKIVRKKCLPHA-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

856
References

30690
Patents

469.22446 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.231736 216.5
[M+Na]+ 492.213678 222.3
[M-H]- 468.217184 221.2
[M+NH4]+ 487.258283 219.5
[M+K]+ 508.187618 213.6
[M+H-H2O]+ 452.221720 201.4
[M+HCOO]- 514.222661 224.6
[M+CH3COO]- 528.238311 222.0
[M+Na-2H]- 490.199126 212.8
[M]+ 469.22391142 218.5
[M]- 469.22500858 218.5
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