CID 255099

1,1,1-trifluoro-3-(pyridin-2-yl)propan-2-one

Structural Information

Molecular Formula
C8H6F3NO
SMILES
C1=CC=NC(=C1)CC(=O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-6-3-1-2-4-12-6/h1-4H,5H2
InChIKey
FBFSOQRAFJFAAK-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-pyridin-2-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

189.04015 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04743 134.1
[M+Na]+ 212.02937 142.6
[M-H]- 188.03287 132.5
[M+NH4]+ 207.07397 152.2
[M+K]+ 228.00331 140.3
[M+H-H2O]+ 172.03741 125.3
[M+HCOO]- 234.03835 152.3
[M+CH3COO]- 248.05400 180.8
[M+Na-2H]- 210.01482 140.5
[M]+ 189.03960 130.1
[M]- 189.04070 130.1
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