CID 238298

4,4,4-trifluoro-1-(pyridin-4-yl)butane-1,3-dione

Structural Information

Molecular Formula
C9H6F3NO2
SMILES
C1=CN=CC=C1C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6/h1-4H,5H2
InChIKey
VVFWWIMDNOGGLM-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-pyridin-4-ylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

217.03506 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04234 140.2
[M+Na]+ 240.02428 148.3
[M-H]- 216.02778 138.6
[M+NH4]+ 235.06888 157.0
[M+K]+ 255.99822 146.1
[M+H-H2O]+ 200.03232 131.3
[M+HCOO]- 262.03326 157.6
[M+CH3COO]- 276.04891 185.8
[M+Na-2H]- 238.00973 145.0
[M]+ 217.03451 136.7
[M]- 217.03561 136.7
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