Spectrum FiehnHILIC002335 for Sulfasalazine

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
OQANPHBRHBJGNZ-BKUYFWCQSA-N
C18H14N4O5S
398.068490548
O=C(O)C1=CC(=NNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=C3)C=CC1=O
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13-

Mass Spectral Metadata

NameValue
M + 0
174
15 eV
positive
2.01345
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)
2.571545736984685
0.5503188385629811
399.0752
[M+H]+
3.158672851644869 ppm
-0.0012605480000047464 Da