CID 512119

72304-76-8

Structural Information

Molecular Formula
C12H15O7P
SMILES
COP(=O)(C(=O)OC1=CC=C(C=C1)CCC(=O)O)OC
InChI
InChI=1S/C12H15O7P/c1-17-20(16,18-2)12(15)19-10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)
InChIKey
FOHANEWYENYFFG-UHFFFAOYSA-N
Compound name
3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.05554 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06282 164.0
[M+Na]+ 325.04476 170.1
[M-H]- 301.04826 165.1
[M+NH4]+ 320.08936 178.5
[M+K]+ 341.01870 170.3
[M+H-H2O]+ 285.05280 155.4
[M+HCOO]- 347.05374 189.7
[M+CH3COO]- 361.06939 199.2
[M+Na-2H]- 323.03021 165.1
[M]+ 302.05499 171.0
[M]- 302.05609 171.0
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.