CID 4176940

328012-22-2

Structural Information

Molecular Formula
C13H6BrF3N2O
SMILES
C1=CC(=CC=C1C2=CC(=C(C(=O)N2)C#N)C(F)(F)F)Br
InChI
InChI=1S/C13H6BrF3N2O/c14-8-3-1-7(2-4-8)11-5-10(13(15,16)17)9(6-18)12(20)19-11/h1-5H,(H,19,20)
InChIKey
UBDNMEINEIKIDK-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.96155 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.96883 173.7
[M+Na]+ 364.95077 177.6
[M+NH4]+ 359.99537 173.2
[M+K]+ 380.92471 173.1
[M-H]- 340.95427 165.0
[M+Na-2H]- 362.93622 173.8
[M]+ 341.96100 170.1
[M]- 341.96210 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.