CID 23498922

158559-76-3

Structural Information

Molecular Formula
C13H18FO5P
SMILES
CCOP(=O)(CC1=C(C=C(C=C1)C(=O)OC)F)OCC
InChI
InChI=1S/C13H18FO5P/c1-4-18-20(16,19-5-2)9-11-7-6-10(8-12(11)14)13(15)17-3/h6-8H,4-5,9H2,1-3H3
InChIKey
BNAFOHSNCMFBOU-UHFFFAOYSA-N
Compound name
methyl 4-(diethoxyphosphorylmethyl)-3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

304.0876 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09488 167.7
[M+Na]+ 327.07682 175.1
[M-H]- 303.08032 168.9
[M+NH4]+ 322.12142 183.5
[M+K]+ 343.05076 174.3
[M+H-H2O]+ 287.08486 158.2
[M+HCOO]- 349.08580 193.9
[M+CH3COO]- 363.10145 204.4
[M+Na-2H]- 325.06227 168.1
[M]+ 304.08705 174.8
[M]- 304.08815 174.8
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