CID 44227572

1030632-95-1

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
CC(C1=CN=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C8H7BrF3N/c1-5(9)6-2-3-7(13-4-6)8(10,11)12/h2-5H,1H3
InChIKey
HCOPKYAPHOSKIH-UHFFFAOYSA-N
Compound name
5-(1-bromoethyl)-2-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

252.9714 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.97868 146.3
[M+Na]+ 275.96062 158.6
[M-H]- 251.96412 148.0
[M+NH4]+ 271.00522 166.0
[M+K]+ 291.93456 147.3
[M+H-H2O]+ 235.96866 144.1
[M+HCOO]- 297.96960 162.0
[M+CH3COO]- 311.98525 190.9
[M+Na-2H]- 273.94607 152.7
[M]+ 252.97085 160.8
[M]- 252.97195 160.8
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.