CID 45479579

Phosphinomethylisomalate

Structural Information

Molecular Formula
C5H7O7P
SMILES
C(C(C(C(=O)O)O)C(=O)O)[P+](=O)[O-]
InChI
InChI=1S/C5H7O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6H,1H2,(H,7,8)(H,9,10)
InChIKey
YQEGOYHOURTPPX-UHFFFAOYSA-N
Compound name
(2,3-dicarboxy-3-hydroxypropyl)-oxido-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

209.99294 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00022 140.2
[M+Na]+ 232.98216 145.1
[M-H]- 208.98566 134.2
[M+NH4]+ 228.02676 147.8
[M+K]+ 248.95610 140.7
[M+H-H2O]+ 192.99020 138.7
[M+HCOO]- 254.99114 153.6
[M+CH3COO]- 269.00679 167.7
[M+Na-2H]- 230.96761 139.4
[M]+ 209.99239 137.9
[M]- 209.99349 137.9
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.