Spectrum CCMSLIB00005720828 for 3(2-HYDROXYPHENYL)PROPANOATE

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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
495-78-3
873
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
C9H10O3
166.06299417999998
O=C(O)CCC=1C=CC=CC1O
CJBDUOMQLFKVQC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
166.063
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
2.040400708103391
0.5609216162887719
165.055
[M-H]-
4.351155675250519 ppm
-7.181799999784744E-4 Da