Spectrum MoNA002081 for 3-HYDROXYBUTANOIC ACID

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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/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
WHBMMWSBFZVSSR-GSVOUGTGSA-N
C4H8O3
104.04734411599999
O=C(O)CC(O)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
40
C4H8O3
104.04735
104.04735
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.3137111362236764
0.9476422706952518
105.055305480957
[M+H]+
0.08219521088126683 ppm
-8.635042988203168E-6 Da