CID 21880578

358780-14-0

Structural Information

Molecular Formula
C8H6F3NO
SMILES
CC(=O)C1=CN=C(C=C1)C(F)(F)F
InChI
InChI=1S/C8H6F3NO/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-4H,1H3
InChIKey
NAUKVLRFGMDIAN-UHFFFAOYSA-N
Compound name
1-[6-(trifluoromethyl)pyridin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

284
Patents

189.04015 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04743 141.8
[M+Na]+ 212.02937 151.3
[M+NH4]+ 207.07397 147.1
[M+K]+ 228.00331 146.6
[M-H]- 188.03287 138.1
[M+Na-2H]- 210.01482 146.1
[M]+ 189.03960 141.8
[M]- 189.04070 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe