Spectrum CCMSLIB00000578274 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
300-85-6
92135
C4H8O3
104.04734411599999
O=C(O)CC(O)C
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
WHBMMWSBFZVSSR-GSVOUGTGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
104.047
0
IROA_PLATE_neg_4_C.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
0.7458119457128358
0.3001368062564703
103.04
[M-H]-
0.6610636644023965 ppm
-6.811599998002293E-5 Da