Spectrum FiehnHILIC000055 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
positive
HCD (NCE 20-30-40%)
5.325333
965
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.46141423187306235
0.15963836852907642
260.0698
[M+H]+
3.2564180846240274 ppm
-8.468959999845538E-4 Da