Spectrum CCMSLIB00005720384 for CAFFEINE

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
58-08-2
2519
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
C8H10N4O2
194.08037556
O=C1C2=C(N=CN2C)N(C(=O)N1C)C
RYYVLZVUVIJVGH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
194.08
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.4737503378682373
0.6425079227532761
195.088
[M+H]+
1.7713032067555303 ppm
-3.455599999995229E-4 Da