CID 9904855

Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate

Structural Information

Molecular Formula
C16H18F2O4
SMILES
CCOC(=O)C(CC(=C)C1=C(C=C(C=C1)F)F)C(=O)OCC
InChI
InChI=1S/C16H18F2O4/c1-4-21-15(19)13(16(20)22-5-2)8-10(3)12-7-6-11(17)9-14(12)18/h6-7,9,13H,3-5,8H2,1-2H3
InChIKey
ICXSWEPRNMGYGO-UHFFFAOYSA-N
Compound name
diethyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

312.1173 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12458 169.2
[M+Na]+ 335.10652 175.4
[M-H]- 311.11002 169.8
[M+NH4]+ 330.15112 183.8
[M+K]+ 351.08046 173.3
[M+H-H2O]+ 295.11456 160.8
[M+HCOO]- 357.11550 186.9
[M+CH3COO]- 371.13115 207.8
[M+Na-2H]- 333.09197 166.4
[M]+ 312.11675 171.2
[M]- 312.11785 171.2
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