CID 61973

2-phosphonobutane-1,2,4-tricarboxylic acid

Structural Information

Molecular Formula
C7H11O9P
SMILES
C(CC(CC(=O)O)(C(=O)O)P(=O)(O)O)C(=O)O
InChI
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)
InChIKey
SZHQPBJEOCHCKM-UHFFFAOYSA-N
Compound name
2-phosphonobutane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

15884
Patents

270.01407 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.02135 153.4
[M+Na]+ 293.00329 157.6
[M-H]- 269.00679 145.5
[M+NH4]+ 288.04789 150.7
[M+K]+ 308.97723 157.8
[M+H-H2O]+ 253.01133 147.3
[M+HCOO]- 315.01227 160.3
[M+CH3COO]- 329.02792 184.0
[M+Na-2H]- 290.98874 153.9
[M]+ 270.01352 154.1
[M]- 270.01462 154.1
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.