Spectrum MoNA016786 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
C6H5N5O
-1
0.9234667
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.09574073186627
0.47587415344615164
164.0556
[M+H]+
10.848639120036085 ppm
-0.0017797800000209918 Da