Spectrum CCMSLIB00005720513 for INDOLE-3-ETHANOL

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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
526-55-6
10685
InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
C10H11NO
161.084063972
OCCC1=CNC=2C=CC=CC21
MBBOMCVGYCRMEA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
0.2095846801994904 ppm
ESI
Commercial
qTof
161.084
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
3.095069673864655
0.7590536485423428
162.092
[M+H]+
-3.3971999982895795E-5 Da