CID 139903

15191-68-1

Structural Information

Molecular Formula
C11H9F3O3
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C11H9F3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKey
NNEIYSHJFCLFES-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

246.05038 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.057656 147.6
[M+Na]+ 269.039598 155.7
[M-H]- 245.043104 147.4
[M+NH4]+ 264.084203 164.8
[M+K]+ 285.013538 153.8
[M+H-H2O]+ 229.047640 139.3
[M+HCOO]- 291.048581 165.8
[M+CH3COO]- 305.064231 192.4
[M+Na-2H]- 267.025046 150.6
[M]+ 246.04983142 146.1
[M]- 246.05092858 146.1
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