CID 5276560

[(2-methyl-1-piperidyl)-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C7H17NO6P2
SMILES
CC1CCCCN1C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H17NO6P2/c1-6-4-2-3-5-8(6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKey
OHWRHQKXXJLTSO-UHFFFAOYSA-N
Compound name
[(2-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

273.0531 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06038 162.7
[M+Na]+ 296.04232 166.0
[M-H]- 272.04582 156.5
[M+NH4]+ 291.08692 175.2
[M+K]+ 312.01626 165.4
[M+H-H2O]+ 256.05036 153.2
[M+HCOO]- 318.05130 183.6
[M+CH3COO]- 332.06695 187.5
[M+Na-2H]- 294.02777 161.5
[M]+ 273.05255 158.9
[M]- 273.05365 158.9
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.