Spectrum CCMSLIB00005720549 for "1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROBROMIDE"

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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
59709-57-8
InChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H
C10H14BrNO2
259.020790788
Br.OC=1C=C2C(=CC1O)C(NCC2)C
OGMGXKJQIOUTTB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
179.095
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
3.504433521579695
0.739925397924922
180.102
[M+H]+
443786.0811540127 ppm
-79.926760788 Da