CID 512092

Benzenepropanoic acid, 4-((phosphonocarbonyl)oxy)-

Structural Information

Molecular Formula
C10H11O7P
SMILES
C1=CC(=CC=C1CCC(=O)O)OC(=O)P(=O)(O)O
InChI
InChI=1S/C10H11O7P/c11-9(12)6-3-7-1-4-8(5-2-7)17-10(13)18(14,15)16/h1-2,4-5H,3,6H2,(H,11,12)(H2,14,15,16)
InChIKey
HKLBKQAYLOPZMV-UHFFFAOYSA-N
Compound name
3-(4-phosphonocarbonyloxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.02423 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03151 156.7
[M+Na]+ 297.01345 162.6
[M-H]- 273.01695 155.1
[M+NH4]+ 292.05805 170.8
[M+K]+ 312.98739 161.6
[M+H-H2O]+ 257.02149 148.8
[M+HCOO]- 319.02243 179.8
[M+CH3COO]- 333.03808 188.6
[M+Na-2H]- 294.99890 157.5
[M]+ 274.02368 159.0
[M]- 274.02478 159.0
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.