Spectrum CCMSLIB00005720547 for METHYL INDOLE-3-ACETATE

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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
1912-33-0
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
C11H11NO2
189.078978592
O=C(OC)CC1=CNC=2C=CC=CC21
KTHADMDGDNYQRX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
189.079
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.076166799802995
0.5050426912625567
190.087
[M+H]+
0.2704445858489038 ppm
5.140799999026058E-5 Da