Spectrum FiehnHILIC001644 for 2-Thiocytidine

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
RHFUOMFWUGWKKO-XVFCMESISA-N
C9H13N3O4S
259.06267689599997
N=C1N=C(S)N(C=C1)C2OC(CO)C(O)C2O
InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1

Mass Spectral Metadata

NameValue
M + 0
15 eV
5.161267
positive
583
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.566008672898327
0.29087091876935267
260.0686
[M+H]+
7.870600295335717 ppm
-0.0020468959999675462 Da