Spectrum CO000028 for Adiphenine

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/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
JGOAIQNSOGZNBX-UHFFFAOYSA-N
C20H25NO2
311.18852904000005
O=C(OCCN(CC)CC)C(C=1C=CC=CC1)C=2C=CC=CC2

Mass Spectral Metadata

NameValue
CO000028
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
311.18853
Micromass Q-TOF II
LC-ESI-QTOF
MS2
30 eV
ESI
positive
1.0617655749457349
0.5106013098536103
312.19647
[M+H]+
0.09301834858094392 ppm
-2.90400000722002E-5 Da