Spectrum FiehnHILIC000262 for Citalopram

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
WSEQXVZVJXJVFP-UHFFFAOYSA-N
C20H21FN2O
324.163791512
N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3

Mass Spectral Metadata

NameValue
M + 0
316
positive
HCD (NCE 20-30-40%)
2.2117
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)
1.7982346217578957
0.5142945039145556
325.1706
[M+H]+
3.572008047499172 ppm
-0.0011615120000101342 Da