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

7
Patents

217.03506 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.042336 141.0
[M+Na]+ 240.024278 148.7
[M-H]- 216.027784 138.0
[M+NH4]+ 235.068883 157.1
[M+K]+ 255.998218 145.6
[M+H-H2O]+ 200.032320 132.4
[M+HCOO]- 262.033261 156.9
[M+CH3COO]- 276.048911 182.5
[M+Na-2H]- 238.009726 145.3
[M]+ 217.03451142 135.5
[M]- 217.03560858 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.