CID 5467230

Nsc648750

Structural Information

Molecular Formula
C16H20F3O5P
SMILES
CCOC(=O)/C(=C\C1=CC(=CC=C1)C(F)(F)F)/P(=O)(OCC)OCC
InChI
InChI=1S/C16H20F3O5P/c1-4-22-15(20)14(25(21,23-5-2)24-6-3)11-12-8-7-9-13(10-12)16(17,18)19/h7-11H,4-6H2,1-3H3/b14-11+
InChIKey
MEDXYYIKJQZTTB-SDNWHVSQSA-N
Compound name
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.10004 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10732 186.9
[M+Na]+ 403.08926 192.8
[M-H]- 379.09276 184.9
[M+NH4]+ 398.13386 199.2
[M+K]+ 419.06320 190.9
[M+H-H2O]+ 363.09730 175.5
[M+HCOO]- 425.09824 207.6
[M+CH3COO]- 439.11389 216.5
[M+Na-2H]- 401.07471 185.4
[M]+ 380.09949 190.1
[M]- 380.10059 190.1
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

No patent data available for this compound.