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

30421
Patents

469.22446 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.23174 216.5
[M+Na]+ 492.21368 222.3
[M-H]- 468.21718 221.2
[M+NH4]+ 487.25828 219.5
[M+K]+ 508.18762 213.6
[M+H-H2O]+ 452.22172 201.4
[M+HCOO]- 514.22266 224.6
[M+CH3COO]- 528.23831 222.0
[M+Na-2H]- 490.19913 212.8
[M]+ 469.22391 218.5
[M]- 469.22501 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.