Spectrum MoNA024336 for CREATINE

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/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
CVSVTCORWBXHQV-UHFFFAOYSA-N
C4H9N3O2
131.069476528
O=C(O)CN(C(=N)N)C

Mass Spectral Metadata

NameValue
Flow Injection
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
ESI
MS2
HCD (NCE 40%)
C4H9N3O2
131.0
131.06948
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
1.3900977052484518
0.37432899652385765
132.07677999999999
[M+H]+
5.046519153560965 ppm
-6.665280000106577E-4 Da