Spectrum FiehnHILIC000762 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-SJCJKPOMSA-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
389
2.671083
positive
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.3098469648527296
0.46231850757044146
306.0807
[M+H]+
3.511832010337231 ppm
-0.001074904000006427 Da