CID 16124

Methylenediphosphonic acid

Structural Information

Molecular Formula
CH6O6P2
SMILES
C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
InChIKey
MBKDYNNUVRNNRF-UHFFFAOYSA-N
Compound name
phosphonomethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

5161
References

42129
Patents

175.96396 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.97124 137.4
[M+Na]+ 198.95318 144.7
[M-H]- 174.95668 130.5
[M+NH4]+ 193.99778 155.4
[M+K]+ 214.92712 144.2
[M+H-H2O]+ 158.96122 129.8
[M+HCOO]- 220.96216 165.2
[M+CH3COO]- 234.97781 167.6
[M+Na-2H]- 196.93863 140.8
[M]+ 175.96341 138.1
[M]- 175.96451 138.1
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