CID 80096

Einecs 227-828-7

Structural Information

Molecular Formula
C8H21NO6P2
SMILES
CCCCCCN(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9(7-16(10,11)12)8-17(13,14)15/h2-8H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKey
ZXSMUDIPLKKQMI-UHFFFAOYSA-N
Compound name
[hexyl(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

289.0844 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09168 171.4
[M+Na]+ 312.07362 175.0
[M-H]- 288.07712 164.7
[M+NH4]+ 307.11822 167.4
[M+K]+ 328.04756 174.5
[M+H-H2O]+ 272.08166 162.0
[M+HCOO]- 334.08260 183.2
[M+CH3COO]- 348.09825 197.2
[M+Na-2H]- 310.05907 171.3
[M]+ 289.08385 175.1
[M]- 289.08495 175.1
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

patents stripe