CID 57970386

1060807-14-8

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
COC1=NC=C(C=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO2/c1-14-6-3-2-5(4-12-6)7(13)8(9,10)11/h2-4H,1H3
InChIKey
WWTWLCYJBYYPHS-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(6-methoxypyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

205.03506 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04234 136.7
[M+Na]+ 228.02428 146.1
[M-H]- 204.02778 135.6
[M+NH4]+ 223.06888 154.5
[M+K]+ 243.99822 144.4
[M+H-H2O]+ 188.03232 128.1
[M+HCOO]- 250.03326 155.2
[M+CH3COO]- 264.04891 184.0
[M+Na-2H]- 226.00973 142.6
[M]+ 205.03451 134.6
[M]- 205.03561 134.6
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