CID 512120

Benzenepropanoic acid, 4-(((diethoxyphosphinyl)carbonyl)oxy)-

Structural Information

Molecular Formula
C14H19O7P
SMILES
CCOP(=O)(C(=O)OC1=CC=C(C=C1)CCC(=O)O)OCC
InChI
InChI=1S/C14H19O7P/c1-3-19-22(18,20-4-2)14(17)21-12-8-5-11(6-9-12)7-10-13(15)16/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,16)
InChIKey
WJLKJPJNDKUQTC-UHFFFAOYSA-N
Compound name
3-(4-diethoxyphosphorylcarbonyloxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.08685 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09413 173.6
[M+Na]+ 353.07607 178.8
[M-H]- 329.07957 174.3
[M+NH4]+ 348.12067 187.0
[M+K]+ 369.05001 178.6
[M+H-H2O]+ 313.08411 164.6
[M+HCOO]- 375.08505 198.6
[M+CH3COO]- 389.10070 205.2
[M+Na-2H]- 351.06152 173.6
[M]+ 330.08630 181.3
[M]- 330.08740 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.