Spectrum RP019002 for Phenanzine-1-carboxylic acid

CLEAN

Rating: (*)(*)(*)(*)(*)

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/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
JGCSKOVQDXEQHI-UHFFFAOYSA-N
C13H8N2O2
224.058577496
O=C(O)C=1C=CC=C2N=C3C=CC=CC3=NC21

Mass Spectral Metadata

NameValue
2017.10.25
RP019002
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
224.05858
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
20
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
4.344 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
1.1576744905201288
0.5027716430730503
225.0659
[M+H]+
2.8769173828604733 ppm
-6.47495999999137E-4 Da