Spectrum FiehnHILIC000255 for Chlordiazepoxide

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
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
M + 0
1.35425
positive
HCD (NCE 20-30-40%)
171
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)
1.7226875244509459
0.5658317715467736
300.0895
[M+H]+
3.3648228278607193 ppm
-0.0010097480000013093 Da