CID 109206

Einecs 269-046-9

Structural Information

Molecular Formula
C12H13O10P
SMILES
CC(COC(=O)C1=C(C=CC(=C1)C(=O)O)C(=O)O)OP(=O)(O)O
InChI
InChI=1S/C12H13O10P/c1-6(22-23(18,19)20)5-21-12(17)9-4-7(10(13)14)2-3-8(9)11(15)16/h2-4,6H,5H2,1H3,(H,13,14)(H,15,16)(H2,18,19,20)
InChIKey
FBTTZVYMEQZAST-UHFFFAOYSA-N
Compound name
2-(2-phosphonooxypropoxycarbonyl)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

348.02463 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.03191 168.1
[M+Na]+ 371.01385 172.4
[M-H]- 347.01735 165.2
[M+NH4]+ 366.05845 178.1
[M+K]+ 386.98779 173.5
[M+H-H2O]+ 331.02189 159.9
[M+HCOO]- 393.02283 187.8
[M+CH3COO]- 407.03848 202.1
[M+Na-2H]- 368.99930 165.8
[M]+ 348.02408 172.0
[M]- 348.02518 172.0
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

No patent data available for this compound.