CID 89304545

192448-07-0

Structural Information

Molecular Formula
C16H20F2O3
SMILES
CC(C)C(=O)OC[C@@H](CC(=C)C1=C(C=C(C=C1)F)F)CO
InChI
InChI=1S/C16H20F2O3/c1-10(2)16(20)21-9-12(8-19)6-11(3)14-5-4-13(17)7-15(14)18/h4-5,7,10,12,19H,3,6,8-9H2,1-2H3/t12-/m0/s1
InChIKey
JACXDHBRMMEIGY-LBPRGKRZSA-N
Compound name
[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

298.13806 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14534 172.4
[M+Na]+ 321.12728 180.1
[M+NH4]+ 316.17188 176.4
[M+K]+ 337.10122 175.8
[M-H]- 297.13078 169.0
[M+Na-2H]- 319.11273 173.3
[M]+ 298.13751 172.0
[M]- 298.13861 172.0
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