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 165.6
[M+Na]+ 364.95077 180.3
[M-H]- 340.95427 166.8
[M+NH4]+ 359.99537 179.2
[M+K]+ 380.92471 165.9
[M+H-H2O]+ 324.95881 155.5
[M+HCOO]- 386.95975 179.8
[M+CH3COO]- 400.97540 212.7
[M+Na-2H]- 362.93622 169.4
[M]+ 341.96100 173.2
[M]- 341.96210 173.2
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.