Spectrum FiehnHILIC002327 for Sertraline

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
VGKDLMBJGBXTGI-YVEFUNNKSA-N
C17H17Cl2N
305.073804904
ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1

Mass Spectral Metadata

NameValue
M + 0
2.800267
15 eV
positive
35 eV
275
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.8121836942306726
0.41354921941626643
306.0826
[M+H]+
2.6956645037261993 ppm
8.250960000282248E-4 Da