Spectrum PT201880 for Cyd

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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
243.22
C9H13N3O5
243.085520516
O=C1N=C(N)C=CN1C2OC(CO)C(O)C2O
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
UHDGCWIWMRVCDJ-XVFCMESISA-N

Mass Spectral Metadata

NameValue
PT201880
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
1.23261763863843
0.7658683998404322
242.07772
[M-H]-
2.1667256285002563 ppm
-5.24516000012909E-4 Da