CID 17024657

4,4,4-trifluoro-1-[4-(propan-2-yl)phenyl]butane-1,3-dione

Structural Information

Molecular Formula
C13H13F3O2
SMILES
CC(C)C1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C13H13F3O2/c1-8(2)9-3-5-10(6-4-9)11(17)7-12(18)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKey
RBHOXSNQVCLOCL-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.08676 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09404 153.2
[M+Na]+ 281.07598 160.3
[M-H]- 257.07948 152.9
[M+NH4]+ 276.12058 169.9
[M+K]+ 297.04992 157.9
[M+H-H2O]+ 241.08402 145.0
[M+HCOO]- 303.08496 169.6
[M+CH3COO]- 317.10061 197.2
[M+Na-2H]- 279.06143 154.0
[M]+ 258.08621 150.4
[M]- 258.08731 150.4
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.