CID 86653410

Diethyl (3,4,5-trifluorophenyl)phosphonate

Structural Information

Molecular Formula
C10H12F3O3P
SMILES
CCOP(=O)(C1=CC(=C(C(=C1)F)F)F)OCC
InChI
InChI=1S/C10H12F3O3P/c1-3-15-17(14,16-4-2)7-5-8(11)10(13)9(12)6-7/h5-6H,3-4H2,1-2H3
InChIKey
UARXKPFJIFTXKC-UHFFFAOYSA-N
Compound name
5-diethoxyphosphoryl-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

268.0476 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05488 155.1
[M+Na]+ 291.03682 165.0
[M-H]- 267.04032 154.4
[M+NH4]+ 286.08142 172.8
[M+K]+ 307.01076 162.9
[M+H-H2O]+ 251.04486 144.6
[M+HCOO]- 313.04580 180.4
[M+CH3COO]- 327.06145 198.7
[M+Na-2H]- 289.02227 156.0
[M]+ 268.04705 157.6
[M]- 268.04815 157.6
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