CID 53418378

1245914-98-0

Structural Information

Molecular Formula
C7H2BrF3N2
SMILES
C1=C(C=NC(=C1C#N)C(F)(F)F)Br
InChI
InChI=1S/C7H2BrF3N2/c8-5-1-4(2-12)6(13-3-5)7(9,10)11/h1,3H
InChIKey
YWJOURXCSWXEHA-UHFFFAOYSA-N
Compound name
5-bromo-2-(trifluoromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.93535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.94263 137.1
[M+Na]+ 272.92457 151.8
[M-H]- 248.92807 137.4
[M+NH4]+ 267.96917 154.8
[M+K]+ 288.89851 140.4
[M+H-H2O]+ 232.93261 128.2
[M+HCOO]- 294.93355 153.2
[M+CH3COO]- 308.94920 200.5
[M+Na-2H]- 270.91002 144.2
[M]+ 249.93480 145.5
[M]- 249.93590 145.5
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.