CID 29942605

Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

Structural Information

Molecular Formula
C11H9F3O3
SMILES
COC(=O)CC(=O)CC1=CC(=C(C=C1F)F)F
InChI
InChI=1S/C11H9F3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4H2,1H3
InChIKey
XDQLWVSUKUDAEO-UHFFFAOYSA-N
Compound name
methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

246.05038 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.057656 146.5
[M+Na]+ 269.039598 156.0
[M-H]- 245.043104 146.8
[M+NH4]+ 264.084203 164.2
[M+K]+ 285.013538 153.7
[M+H-H2O]+ 229.047640 138.1
[M+HCOO]- 291.048581 166.3
[M+CH3COO]- 305.064231 194.5
[M+Na-2H]- 267.025046 147.4
[M]+ 246.04983142 146.3
[M]- 246.05092858 146.3
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