Spectrum FiehnHILIC001549 for Trichloroacetic acid

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
YNJBWRMUSHSURL-UHFFFAOYSA-N
C2HCl3O2
161.904212312
O=C(O)C(Cl)(Cl)Cl
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

Mass Spectral Metadata

NameValue
M + 0
159
negative
HCD (NCE 20-30-40%)
1.432967
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)
0.4638931799778464
0.2882330386241854
160.8958
[M-H]-
7.062409335730712 ppm
-0.0011363119999998617 Da