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]+ 325.94100 164.3
[M+Na]+ 347.92294 177.7
[M-H]- 323.92644 161.4
[M+NH4]+ 342.96754 180.9
[M+K]+ 363.89688 165.1
[M+H-H2O]+ 307.93098 159.2
[M+HCOO]- 369.93192 173.6
[M+CH3COO]- 383.94757 201.4
[M+Na-2H]- 345.90839 170.0
[M]+ 324.93317 172.6
[M]- 324.93427 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.