CID 4962734

Sodium 1,1,1-trifluoro-4-(2-methylphenyl)-4-oxobut-2-en-2-olate

Structural Information

Molecular Formula
C11H9F3O2
SMILES
CC1=CC=CC=C1C(=CC(=O)C(F)(F)F)O
InChI
InChI=1S/C11H9F3O2/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3
InChIKey
PMTWTVJCEDZMSA-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-hydroxy-4-(2-methylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.05547 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06275 145.1
[M+Na]+ 253.04469 153.0
[M-H]- 229.04819 143.7
[M+NH4]+ 248.08929 162.4
[M+K]+ 269.01863 149.6
[M+H-H2O]+ 213.05273 137.4
[M+HCOO]- 275.05367 161.6
[M+CH3COO]- 289.06932 187.1
[M+Na-2H]- 251.03014 147.6
[M]+ 230.05492 140.2
[M]- 230.05602 140.2
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.