CID 6917203

1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

Structural Information

Molecular Formula
C12H11F3O4
SMILES
COC1=C(C=C(C=C1)C(=O)CC(=O)C(F)(F)F)OC
InChI
InChI=1S/C12H11F3O4/c1-18-9-4-3-7(5-10(9)19-2)8(16)6-11(17)12(13,14)15/h3-5H,6H2,1-2H3
InChIKey
QYQACDYPMNIAMN-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

276.06094 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06822 154.4
[M+Na]+ 299.05016 162.9
[M-H]- 275.05366 154.4
[M+NH4]+ 294.09476 170.6
[M+K]+ 315.02410 161.4
[M+H-H2O]+ 259.05820 146.0
[M+HCOO]- 321.05914 172.5
[M+CH3COO]- 335.07479 198.7
[M+Na-2H]- 297.03561 156.4
[M]+ 276.06039 155.2
[M]- 276.06149 155.2
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