CID 183559

Tralopyril

Structural Information

Molecular Formula

C₁₂H₅BrClF₃N₂

SMILES

C1=CC(=CC=C1C2=C(C(=C(N2)C(F)(F)F)Br)C#N)Cl

InChI

InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H

InChIKey

XNFIRYXKTXAHAC-UHFFFAOYSA-N

Compound name

4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 23
References: 4812
Patents: 347.92767 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	348.93495	174.6
[M+Na]+	370.91689	178.1
[M+NH4]+	365.96149	174.8
[M+K]+	386.89083	174.4
[M-H]-	346.92039	165.8
[M+Na-2H]-	368.90234	173.9
[M]+	347.92712	171.2
[M]-	347.92822	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe