CID 11687511

1-(2,6-bis-trifluoromethyl-pyridin-3-yl)-ethanone

Structural Information

Molecular Formula
C9H5F6NO
SMILES
CC(=O)C1=C(N=C(C=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H5F6NO/c1-4(17)5-2-3-6(8(10,11)12)16-7(5)9(13,14)15/h2-3H,1H3
InChIKey
JQCJZNZYLUDQQV-UHFFFAOYSA-N
Compound name
1-[2,6-bis(trifluoromethyl)pyridin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

257.02753 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03481 146.4
[M+Na]+ 280.01675 157.0
[M-H]- 256.02025 141.8
[M+NH4]+ 275.06135 162.2
[M+K]+ 295.99069 153.6
[M+H-H2O]+ 240.02479 135.7
[M+HCOO]- 302.02573 159.4
[M+CH3COO]- 316.04138 194.6
[M+Na-2H]- 278.00220 149.9
[M]+ 257.02698 139.0
[M]- 257.02808 139.0
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