Spectrum CCMSLIB00005720331 for ADENINE

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
73-24-5
190
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
C5H5N5
135.05449516
N=1C=NC2=C(N=CNC12)N
GFFGJBXGBJISGV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
135.055
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.425212258968239
0.5670801019945448
136.062
[M+H]+
3.4187355762526987 ppm
-4.651599999760947E-4 Da