Spectrum CCMSLIB00000078189 for Sulfasalazine (Azulfidine)

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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
599-79-1
C18H14N4O5S
398.06849054799994
O=C(O)C1=CC(N=NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=C3)=CC=C1O
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/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
NCEXYHBECQHGNR-QZQOTICOSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
398.068
1
Plate3_21_40_GG10_01_16499.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.583184529199657
0.6653315409109937
399.076
[M+H]+
1.1540358225534628 ppm
-4.6054799992134576E-4 Da