Spectrum CCMSLIB00000578151 for ISOCITRIC 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
ODBLHEXUDAPZAU-UHFFFAOYSA-N
1637-73-6
1198
C6H8O7
192.027002596
O=C(O)CC(C(=O)O)C(O)C(=O)O
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
192.027
0
IROA_PLATE_neg_1_H.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
2.1336872833502127
0.6213439818772167
191.019
[M-H]-
3.803789151826239 ppm
-7.265959999926963E-4 Da