CID 781038

Sodium 1,1,1-trifluoro-4-oxo-4-(pyridin-3-yl)but-2-en-2-olate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

217.03506 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04234 141.0
[M+Na]+ 240.02428 148.7
[M-H]- 216.02778 138.0
[M+NH4]+ 235.06888 157.1
[M+K]+ 255.99822 145.6
[M+H-H2O]+ 200.03232 132.4
[M+HCOO]- 262.03326 156.9
[M+CH3COO]- 276.04891 182.5
[M+Na-2H]- 238.00973 145.3
[M]+ 217.03451 135.5
[M]- 217.03561 135.5
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

No patent data available for this compound.