Spectrum FiehnHILIC001831 for Chlordiazepoxide

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  • 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
C16H14ClN3O
299.082539748
ClC=1C=CC2=NC(=NC)CN(O)C(C=3C=CC=CC3)=C2C1
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/b18-15-
BUCORZSTKDOEKQ-SDXDJHTJSA-N

Mass Spectral Metadata

NameValue
1.2546
M + 0
15 eV
92
positive
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)
2.229916460783582
0.49804527851752844
300.0901
[M+H]+
1.3654165864898287 ppm
-4.0974799998139133E-4 Da