Spectrum MoNA002097 for (S)-DIHYDROOROTATE

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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
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
UFIVEPVSAGBUSI-REOHCLBHSA-N
C5H6N2O4
158.032756672
O=C(O)C1N=C(O)N=C(O)C1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
10
C5H6N2O4
158.03276
158.03276
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
2.6270377864924246
0.9272290743666282
159.040014648438
[M+H]+
4.47700890615692 ppm
-7.12023562016384E-4 Da