CID 2782662

Propanedioic acid, 2-(2,4,6-trifluorophenyl)-, 1,3-diethyl ester

Structural Information

Molecular Formula
C13H13F3O4
SMILES
CCOC(=O)C(C1=C(C=C(C=C1F)F)F)C(=O)OCC
InChI
InChI=1S/C13H13F3O4/c1-3-19-12(17)11(13(18)20-4-2)10-8(15)5-7(14)6-9(10)16/h5-6,11H,3-4H2,1-2H3
InChIKey
VCCISIBKCNTCLR-UHFFFAOYSA-N
Compound name
diethyl 2-(2,4,6-trifluorophenyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

290.0766 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08388 158.9
[M+Na]+ 313.06582 167.3
[M-H]- 289.06932 159.0
[M+NH4]+ 308.11042 174.8
[M+K]+ 329.03976 165.7
[M+H-H2O]+ 273.07386 150.1
[M+HCOO]- 335.07480 177.3
[M+CH3COO]- 349.09045 202.8
[M+Na-2H]- 311.05127 157.6
[M]+ 290.07605 160.3
[M]- 290.07715 160.3
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