Spectrum MoNA035763 for PTERIN

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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
HNXQXTQTPAJEJL-UHFFFAOYSA-N
C6H5N5O
163.04940978000002
N=C1N=C(O)C=2N=CC=NC2N1
InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C6H5N5O
negative
10 eV
Sonnenburg Lab MS2 Library C18 negative method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.145067957967175
0.46080924531505696
162.0421338
[M-H]-
1.2342443630696795E-4 ppm
1.9999959022243274E-8 Da