Spectrum FiehnHILIC002997 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
C18H14N4O5S
OQANPHBRHBJGNZ-BKUYFWCQSA-N
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
15 eV
negative
240
2.010467
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)
1.5554404009336917
0.3001747151028752
397.0599
[M-H]-
3.3107045057486197 ppm
-0.0013145479999820964 Da