CID 2771475

4,4,4-trifluoro-1-(4-hydroxyphenyl)butane-1,3-dione

Structural Information

Molecular Formula
C10H7F3O3
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)O
InChI
InChI=1S/C10H7F3O3/c11-10(12,13)9(16)5-8(15)6-1-3-7(14)4-2-6/h1-4,14H,5H2
InChIKey
XIIXPTDNSYQRHR-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-hydroxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

232.03473 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04201 143.3
[M+Na]+ 255.02395 151.4
[M-H]- 231.02745 141.9
[M+NH4]+ 250.06855 160.3
[M+K]+ 270.99789 148.8
[M+H-H2O]+ 215.03199 135.5
[M+HCOO]- 277.03293 160.4
[M+CH3COO]- 291.04858 186.8
[M+Na-2H]- 253.00940 146.4
[M]+ 232.03418 139.6
[M]- 232.03528 139.6
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

patents stripe