Spectrum VF-NPL-QEHF000349 for 1-indanol

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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/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
C9H10O
134.07316494
OC1C=2C=CC=CC2CC1
YIAPLDFPUUJILH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
25HCD
120_40_NEG_QEHF_1124.raw
6
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.681266195700478
0.5630340748598356
133.0658874511719
[M-H]-
0.011188653477421996 ppm
-1.4888281043567986E-6 Da