CID 406070

[(2-methylbutylamino)-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C6H17NO6P2
SMILES
CCC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H17NO6P2/c1-3-5(2)4-7-6(14(8,9)10)15(11,12)13/h5-7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)
InChIKey
ODVPKSLIYNODOK-UHFFFAOYSA-N
Compound name
[(2-methylbutylamino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

261.0531 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06038 163.0
[M+Na]+ 284.04232 166.7
[M-H]- 260.04582 155.3
[M+NH4]+ 279.08692 156.7
[M+K]+ 300.01626 166.4
[M+H-H2O]+ 244.05036 154.2
[M+HCOO]- 306.05130 170.0
[M+CH3COO]- 320.06695 189.7
[M+Na-2H]- 282.02777 162.0
[M]+ 261.05255 163.3
[M]- 261.05365 163.3
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

No patent data available for this compound.