CID 5276512

[1-hydroxy-2-(4h-imidazol-2-yl)-1-phosphono-ethyl]phosphonic acid

Structural Information

Molecular Formula
C5H10N2O7P2
SMILES
C1C=NC(=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)3-4-6-1-2-7-4/h1,8H,2-3H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
PYBWGFMRUVKVQD-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-(4H-imidazol-2-yl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.99634 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.00362 160.4
[M+Na]+ 294.98556 165.3
[M-H]- 270.98906 152.7
[M+NH4]+ 290.03016 172.2
[M+K]+ 310.95950 164.9
[M+H-H2O]+ 254.99360 150.6
[M+HCOO]- 316.99454 183.1
[M+CH3COO]- 331.01019 181.6
[M+Na-2H]- 292.97101 164.1
[M]+ 271.99579 159.3
[M]- 271.99689 159.3
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.