Spectrum CCMSLIB00001058507 for Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-

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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
188425-85-6
n/a
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
C18H12Cl2N2O
342.03266836399996
ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C3=CC=CN=C3Cl
WYEMLYFITZORAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
Q-Exactive Plus Orbitrap Res 70k
368.21
1
positive
Pesticide_Mix4_pos.mzXML
MS2
GNPS-COLLECTIONS-PESTICIDES-POSITIVE
mwang87, Dorrestein/Touboul, lfnothias
1.4432992165883525
0.3670811860464686
369.217
[M+H]+
70896.95662984105 ppm
26.176361636000024 Da