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

5045
Patents

347.92767 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.93495 166.2
[M+Na]+ 370.91689 182.6
[M-H]- 346.92039 167.7
[M+NH4]+ 365.96149 182.3
[M+K]+ 386.89083 166.6
[M+H-H2O]+ 330.92493 157.1
[M+HCOO]- 392.92587 177.4
[M+CH3COO]- 406.94152 212.1
[M+Na-2H]- 368.90234 168.3
[M]+ 347.92712 175.4
[M]- 347.92822 175.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe