CID 3343838

4,4,4-trifluoro-1-(3-methoxyphenyl)-1,3-butanedione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

246.05038 Da
Monoisotopic Mass

2.8
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

No literature data available for this compound.

Patent stripe

patents stripe