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)-3-pyridinyl]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]+ 258.034806 146.4
[M+Na]+ 280.016748 157.0
[M-H]- 256.020254 141.8
[M+NH4]+ 275.061353 162.2
[M+K]+ 295.990688 153.6
[M+H-H2O]+ 240.024790 135.7
[M+HCOO]- 302.025731 159.4
[M+CH3COO]- 316.041381 194.6
[M+Na-2H]- 278.002196 149.9
[M]+ 257.02698142 139.0
[M]- 257.02807858 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