Spectrum VF-NPL-QEHF001689 for 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-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
InChI=1S/C11H11ClO5/c1-4-9(13)5-3-6(16-2)8(12)10(14)7(5)11(15)17-4/h3-4,9,13-14H,1-2H3
C11H11ClO5
258.029501132
O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12
UPALKCDWIDYZDP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C1_495_p16_D09_NEG_QEHF_320.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.514309570983071
0.47454869103494185
257.022216796875
[M-H]-
0.032429589631325306 ppm
-8.335125016856182E-6 Da