Spectrum LU083354 for 6-Chlorothymol

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
InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
KFZXVMNBUMVKLN-UHFFFAOYSA-N
C10H13ClO
184.065492716
ClC=1C=C(C(O)=CC1C)C(C)C

Mass Spectral Metadata

NameValue
LU083354
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
184.0655
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
18.966 min
0.1% formic acid
methanol
16971892.82422
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.5696179700992873
0.27392834022115986
183.0582
[M-H]-
0.0913152210861635 ppm
-1.6716000004635134E-5 Da