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]+ 231.062746 145.1
[M+Na]+ 253.044688 153.0
[M-H]- 229.048194 143.7
[M+NH4]+ 248.089293 162.4
[M+K]+ 269.018628 149.6
[M+H-H2O]+ 213.052730 137.4
[M+HCOO]- 275.053671 161.6
[M+CH3COO]- 289.069321 187.1
[M+Na-2H]- 251.030136 147.6
[M]+ 230.05492142 140.2
[M]- 230.05601858 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.