CID 53403050

1-(6-(trifluoromethyl)pyridin-2-yl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

189.04015 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04743 133.4
[M+Na]+ 212.02937 142.9
[M-H]- 188.03287 132.3
[M+NH4]+ 207.07397 151.9
[M+K]+ 228.00331 140.7
[M+H-H2O]+ 172.03741 125.0
[M+HCOO]- 234.03835 151.7
[M+CH3COO]- 248.05400 182.0
[M+Na-2H]- 210.01482 139.3
[M]+ 189.03960 129.9
[M]- 189.04070 129.9
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