CID 68495

582-73-0

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

48
Patents

217.03506 Da
Monoisotopic Mass

1.4
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

literature stripe

Patent stripe

patents stripe