Spectrum PT100680 for 1,4-Diaminobutane

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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
88.15
C4H12N2
88.10004838399999
NCCCCN
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
KIDHWZJUCRJVML-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PT100680
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
23.0 V
[M+H]+
MS2
positive
0.36746595761773343
0.5301413147506181
89.10784
[M+H]+
2.0018889470834473 ppm
-1.783839999944803E-4 Da