CID 405730

[butylamino(phosphono)methyl]phosphonic acid

Structural Information

Molecular Formula
C5H15NO6P2
SMILES
CCCCNC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C5H15NO6P2/c1-2-3-4-6-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKey
AEDPOTDCAAOODK-UHFFFAOYSA-N
Compound name
[butylamino(phosphono)methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

54
Patents

247.03746 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04474 158.6
[M+Na]+ 270.02668 162.9
[M-H]- 246.03018 150.9
[M+NH4]+ 265.07128 173.3
[M+K]+ 286.00062 162.2
[M+H-H2O]+ 230.03472 149.8
[M+HCOO]- 292.03566 185.0
[M+CH3COO]- 306.05131 185.9
[M+Na-2H]- 268.01213 159.2
[M]+ 247.03691 159.1
[M]- 247.03801 159.1
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