CID 37863465

6-methyl-2,3-bis-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C8H5F6N
SMILES
CC1=NC(=C(C=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8H5F6N/c1-4-2-3-5(7(9,10)11)6(15-4)8(12,13)14/h2-3H,1H3
InChIKey
TVSKSASIHFEAQQ-UHFFFAOYSA-N
Compound name
6-methyl-2,3-bis(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.03262 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.039896 140.5
[M+Na]+ 252.021838 151.6
[M-H]- 228.025344 136.0
[M+NH4]+ 247.066443 157.7
[M+K]+ 267.995778 148.0
[M+H-H2O]+ 212.029880 130.0
[M+HCOO]- 274.030821 154.4
[M+CH3COO]- 288.046471 189.8
[M+Na-2H]- 250.007286 145.6
[M]+ 229.03207142 132.6
[M]- 229.03316858 132.6
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.