Spectrum PS015701 for 3-Amino-1,2,4-triazole

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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
Triazole
84.043
C2H4N4
84.04359612799999
N1=CN=C(N)N1
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
KLSJWNVTNUYHDU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS015701
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
[M+H]+
10
Q
CENTROID
MS2
positive
0.4054100966865932
0.5848831360160632
85.05
[M+H]+
18.414203409679338 ppm
-0.0015661279999932276 Da