Spectrum VF-NPL-QTOF002803 for 2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
BMBSGGZMJQTQSO-LURJTMIESA-N
C10H10N2O2
190.07422756
OC=1N=C(N=C2C=CC=CC12)C(O)C
InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m0/s1

Mass Spectral Metadata

NameValue
positive
40 V
MX_UC_399
1.11 minutes
2.7401365189215534
0.9146800410407799
191.0814
[M+H]+
4.173927969939518 ppm
-7.97559999995201E-4 Da
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero