Spectrum MoNA002208 for OROTATE

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
PXQPEWDEAKTCGB-UHFFFAOYSA-N
C5H4N2O4
156.017106608
O=C(O)C=1N=C(O)N=C(O)C1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
40
C5H4N2O4
156.01711
156.01711
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.9199178393599964
0.5134159217008772
157.023956298828
[M+H]+
7.134638550711807 ppm
-0.0011203091719949043 Da