Spectrum MoNA033021 for PROPYLPARABEN

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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
QELSKZZBTMNZEB-UHFFFAOYSA-N
C10H12O3
180.07864424399997
O=C(OCCC)C1=CC=C(O)C=C1
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C10H12O3
positive
10 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.080467740801743
0.4692411777046699
181.0859202
[M+H]+
3.832677875808549 ppm
-6.940439999709724E-4 Da