Spectrum FiehnHILIC002173 for Nefazodone

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
VRBKIVRKKCLPHA-UHFFFAOYSA-N
C25H32ClN5O2
469.224452944
O=C1N(N=C(N1CCOC=2C=CC=CC2)CC)CCCN3CCN(C=4C=CC=C(Cl)C4)CC3
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

Mass Spectral Metadata

NameValue
M + 0
15 eV
176
positive
2.01035
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.8030365321566568
0.383585589523614
470.2332
[M+H]+
1.6524907216334257 ppm
7.77056000003995E-4 Da