Spectrum CCMSLIB00005720842 for SUBERIC 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
10457
505-48-6
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
C8H14O4
174.089208928
O=C(O)CCCCCCC(=O)O
TYFQFVWCELRYAO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
174.089
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
2.1660855772501635
0.6729323201956247
173.081
[M-H]-
5.390123699457871 ppm
-9.329280000258677E-4 Da