CID 56842386

85098-96-0

Structural Information

Molecular Formula
C9H23NO7P2
SMILES
CCCCOCCCN(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C9H23NO7P2/c1-2-3-6-17-7-4-5-10(8-18(11,12)13)9-19(14,15)16/h2-9H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKey
LVOJNULPXOXYRA-UHFFFAOYSA-N
Compound name
[3-butoxypropyl(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.09497 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.102246 177.2
[M+Na]+ 342.084188 179.7
[M-H]- 318.087694 174.7
[M+NH4]+ 337.128793 175.3
[M+K]+ 358.058128 180.1
[M+H-H2O]+ 302.092230 167.3
[M+HCOO]- 364.093171 190.0
[M+CH3COO]- 378.108821 202.4
[M+Na-2H]- 340.069636 177.1
[M]+ 319.09442142 170.5
[M]- 319.09551858 170.5
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.