CID 67589

326-06-7

Structural Information

Molecular Formula
C10H7F3O2
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
VVXLFFIFNVKFBD-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-phenylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

3072
Patents

216.03981 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04709 140.5
[M+Na]+ 239.02903 148.2
[M-H]- 215.03253 140.2
[M+NH4]+ 234.07363 158.7
[M+K]+ 255.00297 145.9
[M+H-H2O]+ 199.03707 132.4
[M+HCOO]- 261.03801 158.9
[M+CH3COO]- 275.05366 186.2
[M+Na-2H]- 237.01448 144.7
[M]+ 216.03926 136.9
[M]- 216.04036 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe