CID 16227957

4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butane-1,3-dione

Structural Information

Molecular Formula
C11H6F6O2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-2-6(4-7)8(18)5-9(19)11(15,16)17/h1-4H,5H2
InChIKey
YQKXBCGSOZNMMC-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

284.0272 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.03448 152.6
[M+Na]+ 307.01642 161.4
[M-H]- 283.01992 148.7
[M+NH4]+ 302.06102 168.1
[M+K]+ 322.99036 158.1
[M+H-H2O]+ 267.02446 142.3
[M+HCOO]- 329.02540 165.7
[M+CH3COO]- 343.04105 198.7
[M+Na-2H]- 305.00187 154.7
[M]+ 284.02665 145.1
[M]- 284.02775 145.1
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