Spectrum CCMSLIB00005720772 for HISTIDINE

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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
71-00-1
6274
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
C6H9N3O2
155.069476528
O=C(O)C(N)CC1=CN=CN1
HNDVDQJCIGZPNO-YFKPBYRVSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
155.069
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
1.7397046601373716
0.8940313410575258
154.062
[M-H]-
1.3016058469543612 ppm
-2.005279999934828E-4 Da