Spectrum FiehnHILIC000799 for Tinidazole

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
HJLSLZFTEKNLFI-UHFFFAOYSA-N
C8H13N3O4S
247.06267689599997
O=N(=O)C1=CN=C(N1CCS(=O)(=O)CC)C
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

Mass Spectral Metadata

NameValue
M + 0
1.042317
positive
HCD (NCE 20-30-40%)
96
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)
1.3394400557908548
0.4549050142550569
248.0696
[M+H]+
4.220170468137859 ppm
-0.0010468959999627714 Da