Spectrum VF-NPL-QEHF003283 for Skatole

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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/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
C9H9N
131.073499288
C=1C=CC2=C(C1)NC=C2C
ZFRKQXVRDFCRJG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_56_p7_F02_NEG_QEHF_156.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.3151536629542817
0.2908481103317225
130.06622314453122
[M-H]-
0.0011030441130302172 ppm
-1.4346878174364974E-7 Da