CID 110710

Phosphonosuccinic acid

Structural Information

Molecular Formula
C4H7O7P
SMILES
C(C(C(=O)O)P(=O)(O)O)C(=O)O
InChI
InChI=1S/C4H7O7P/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)
InChIKey
KMDMOMDSEVTJTI-UHFFFAOYSA-N
Compound name
2-phosphonobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1638
Patents

197.99294 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.000216 137.8
[M+Na]+ 220.982158 143.6
[M-H]- 196.985664 131.6
[M+NH4]+ 216.026763 154.1
[M+K]+ 236.956098 143.8
[M+H-H2O]+ 180.990200 131.7
[M+HCOO]- 242.991141 158.8
[M+CH3COO]- 257.006791 172.9
[M+Na-2H]- 218.967606 137.9
[M]+ 197.99239142 137.7
[M]- 197.99348858 137.7
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