CID 59834821

3-(bromomethyl)-2-methyl-6-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
CC1=C(C=CC(=N1)C(F)(F)F)CBr
InChI
InChI=1S/C8H7BrF3N/c1-5-6(4-9)2-3-7(13-5)8(10,11)12/h2-3H,4H2,1H3
InChIKey
UBILXBRMQFSGML-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-2-methyl-6-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
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 145.7
[M+Na]+ 275.96062 159.2
[M-H]- 251.96412 147.6
[M+NH4]+ 271.00522 165.8
[M+K]+ 291.93456 147.4
[M+H-H2O]+ 235.96866 143.6
[M+HCOO]- 297.96960 162.3
[M+CH3COO]- 311.98525 191.2
[M+Na-2H]- 273.94607 152.6
[M]+ 252.97085 161.1
[M]- 252.97195 161.1
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

patents stripe