Spectrum FiehnHILIC000044 for 2-Chloroadenosine

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
BIXYYZIIJIXVFW-UUOKFMHZSA-N
C10H12ClN5O4
301.057781544
ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

Mass Spectral Metadata

NameValue
2.688733
M + 0
positive
HCD (NCE 20-30-40%)
397
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)
1.0076652339808352
0.31706990748816616
302.0645
[M+H]+
4.143300520295921 ppm
-0.0012515440000129274 Da