CID 138396389

3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine

Structural Information

Molecular Formula
C8H3BrF7N
SMILES
C1=C(C=NC=C1Br)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C8H3BrF7N/c9-5-1-4(2-17-3-5)6(10,7(11,12)13)8(14,15)16/h1-3H
InChIKey
SHNGPLQIBLIMHR-UHFFFAOYSA-N
Compound name
3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.93372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.940996 164.3
[M+Na]+ 347.922938 177.7
[M-H]- 323.926444 161.4
[M+NH4]+ 342.967543 180.9
[M+K]+ 363.896878 165.1
[M+H-H2O]+ 307.930980 159.2
[M+HCOO]- 369.931921 173.6
[M+CH3COO]- 383.947571 201.4
[M+Na-2H]- 345.908386 170.0
[M]+ 324.93317142 172.6
[M]- 324.93426858 172.6
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.