CID 5276505

3-(2-hydroxy-2,2-bis-phosphono-ethyl)-imidazolidin-1-ium

Structural Information

Molecular Formula
C5H11N2O7P2
SMILES
C1C=[N+](C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h2,4,8H,1,3H2,(H3-,9,10,11,12,13,14)/p+1
InChIKey
KGCURODEHPLSLX-UHFFFAOYSA-O
Compound name
[1-hydroxy-2-(4H-imidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.00415 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.01143 157.9
[M+Na]+ 295.99337 162.7
[M-H]- 271.99687 150.8
[M+NH4]+ 291.03797 169.5
[M+K]+ 311.96731 156.9
[M+H-H2O]+ 256.00141 151.0
[M+HCOO]- 318.00235 180.4
[M+CH3COO]- 332.01800 173.7
[M+Na-2H]- 293.97882 165.9
[M]+ 273.00360 155.3
[M]- 273.00470 155.3
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.