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

15550
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

literature stripe

Patent stripe

patents stripe